tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide

C56H63F6N15O6 — CID 163868347

IUPACtert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H35F3N8O4.C26H28F3N7O2/c1-15-23(16(2)45-39-15)22-9-8-19-20(11-34-25(19)37-22)24-21(30(31,32)33)12-35-27(38-24)36-18-10-17(26(42)40(6)7)13-41(14-18)28(43)44-29(3,4)5;1-13-21(14(2)38-35-13)20-9-8-17-18(11-30-23(17)33-20)22-19(26(27,28)29)12-31-25(34-22)32-16-7-5-6-15(10-16)24(37)36(3)4/h8-9,11-12,17-18H,10,13-14H2,1-7H3,(H,34,37)(H,35,36,38);8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,30,33)(H,31,32,34)/t17-,18+;15-,16+/m10/s1
InChIKeyPIPYEFFAYMKOAV-MHUOGBSXSA-N
MW1156.21 g/mol
LogP10.81
Rot. Bonds10

About tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide

tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 163868347) has the molecular formula C56H63F6N15O6 and a molecular weight of 1156.21 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID163868347
Molecular FormulaC56H63F6N15O6
Molecular Weight1156.21 g/mol
Exact Mass1155.50
IUPAC Nametert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H35F3N8O4.C26H28F3N7O2/c1-15-23(16(2)45-39-15)22-9-8-19-20(11-34-25(19)37-22)24-21(30(31,32)33)12-35-27(38-24)36-18-10-17(26(42)40(6)7)13-41(14-18)28(43)44-29(3,4)5;1-13-21(14(2)38-35-13)20-9-8-17-18(11-30-23(17)33-20)22-19(26(27,28)29)12-31-25(34-22)32-16-7-5-6-15(10-16)24(37)36(3)4/h8-9,11-12,17-18H,10,13-14H2,1-7H3,(H,34,37)(H,35,36,38);8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,30,33)(H,31,32,34)/t17-,18+;15-,16+/m10/s1
InChIKeyPIPYEFFAYMKOAV-MHUOGBSXSA-N
XLogP10.81
TPSA255.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.21
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
[5-Methyl-2-[3-methyl-2-[3-methyl-1-[5-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-4-yl]-1,2-oxazol-2-ium-5-yl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123406293
benzyl 3-[6-[[1-(cyclopentanecarbonyl)-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-1-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]piperidin-4-yl]methyl]-4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl]-4-methylpiperidine-1-carboxylate
CID 123693581
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330681
(3S,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330682
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139330729
benzyl (2S,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 139330754
(3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 139330755
(2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
CID 139330757
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139330897
(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid
CID 139330931
benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 139330954

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide (CID 163868347) is tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is PIPYEFFAYMKOAV-MHUOGBSXSA-N. The full InChI is InChI=1S/C30H35F3N8O4.C26H28F3N7O2/c1-15-23(16(2)45-39-15)22-9-8-19-20(11-34-25(19)37-22)24-21(30(31,32)33)12-35-27(38-24)36-18-10-17(26(42)40(6)7)13-41(14-18)28(43)44-29(3,4)5;1-13-21(14(2)38-35-13)20-9-8-17-18(11-30-23(17)33-20)22-19(26(27,28)29)12-31-25(34-22)32-16-7-5-6-15(10-16)24(37)36(3)4/h8-9,11-12,17-18H,10,13-14H2,1-7H3,(H,34,37)(H,35,36,38);8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,30,33)(H,31,32,34)/t17-,18+;15-,16+/m10/s1.
What are the key properties of tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide?
tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 1156.21 g/mol, XLogP of 10.81, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(dimethylcarbamoyl)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;cis-(1S,3R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 163868347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).