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-methylpyrimidin-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

C56H66F3N15O6 — CID 167628780

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-methylpyrimidin-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
SMILESCc1cnc(N[C@H]2C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H38N8O4.C26H28F3N7O2/c1-16-12-32-28(33-20-11-19(27(39)37(7)8)14-38(15-20)29(40)41-30(4,5)6)35-25(16)22-13-31-26-21(22)9-10-23(34-26)24-17(2)36-42-18(24)3;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/h9-10,12-13,19-20H,11,14-15H2,1-8H3,(H,31,34)(H,32,33,35);8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,30,33)(H,31,32,34)/t19-,20+;15-,16+/m10/s1
InChIKeyNMLCVXZQKIFIDH-OJYZNUTQSA-N
MW1102.24 g/mol
LogP10.10
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-methylpyrimidin-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-methylpyrimidin-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 167628780) has the molecular formula C56H66F3N15O6 and a molecular weight of 1102.24 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-methylpyrimidin-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-methylpyrimidin-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 CID167628780
Molecular FormulaC56H66F3N15O6
Molecular Weight1102.24 g/mol
Exact Mass1101.53
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-methylpyrimidin-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
SMILESCc1cnc(N[C@H]2C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H38N8O4.C26H28F3N7O2/c1-16-12-32-28(33-20-11-19(27(39)37(7)8)14-38(15-20)29(40)41-30(4,5)6)35-25(16)22-13-31-26-21(22)9-10-23(34-26)24-17(2)36-42-18(24)3;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/h9-10,12-13,19-20H,11,14-15H2,1-8H3,(H,31,34)(H,32,33,35);8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,30,33)(H,31,32,34)/t19-,20+;15-,16+/m10/s1
InChIKeyNMLCVXZQKIFIDH-OJYZNUTQSA-N
XLogP10.10
TPSA255.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.24
LogP ≤ 510.10
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-methylpyrimidin-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
N-cyclopropyl-6-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethylisoxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 118059837
[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

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-methylpyrimidin-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-methylpyrimidin-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 167628780) 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-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 Cc1cnc(N[C@H]2C[C@@H](C(=O)N(C)C)CN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CCC[C@H](C(=O)N(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-methylpyrimidin-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 NMLCVXZQKIFIDH-OJYZNUTQSA-N. The full InChI is InChI=1S/C30H38N8O4.C26H28F3N7O2/c1-16-12-32-28(33-20-11-19(27(39)37(7)8)14-38(15-20)29(40)41-30(4,5)6)35-25(16)22-13-31-26-21(22)9-10-23(34-26)24-17(2)36-42-18(24)3;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/h9-10,12-13,19-20H,11,14-15H2,1-8H3,(H,31,34)(H,32,33,35);8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,30,33)(H,31,32,34)/t19-,20+;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-methylpyrimidin-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-methylpyrimidin-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 1102.24 g/mol, XLogP of 10.10, 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-methylpyrimidin-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 167628780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).