tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H32F6N6O4 — CID 142751842

IUPACtert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)N5CC[C@](O)(C(F)(F)F)C5)ccc34)n2)C1
InChIInChI=1S/C29H32F6N6O4/c1-26(2,3)45-25(43)40-9-4-5-17(14-40)38-24-37-13-20(28(30,31)32)22(39-24)19-12-36-21-11-16(6-7-18(19)21)23(42)41-10-8-27(44,15-41)29(33,34)35/h6-7,11-13,17,36,44H,4-5,8-10,14-15H2,1-3H3,(H,37,38,39)/t17-,27+/m0/s1
InChIKeyJIPZHYVRLVRTCR-CBZJRKILSA-N
MW642.60 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142751842) has the molecular formula C29H32F6N6O4 and a molecular weight of 642.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID142751842
Molecular FormulaC29H32F6N6O4
Molecular Weight642.60 g/mol
Exact Mass642.24
IUPAC Nametert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)N5CC[C@](O)(C(F)(F)F)C5)ccc34)n2)C1
InChIInChI=1S/C29H32F6N6O4/c1-26(2,3)45-25(43)40-9-4-5-17(14-40)38-24-37-13-20(28(30,31)32)22(39-24)19-12-36-21-11-16(6-7-18(19)21)23(42)41-10-8-27(44,15-41)29(33,34)35/h6-7,11-13,17,36,44H,4-5,8-10,14-15H2,1-3H3,(H,37,38,39)/t17-,27+/m0/s1
InChIKeyJIPZHYVRLVRTCR-CBZJRKILSA-N
XLogP5.59
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.60
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
tert-butyl (3S)-3-[[4-[6-[(3R)-3-cyanopyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751793
tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142624252
tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807
tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751833
(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751811
[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 145444166
[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751844
tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 175604511
tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine
CID 163526416
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 139339778

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 142751842) is tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(C(=O)N5CC[C@](O)(C(F)(F)F)C5)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JIPZHYVRLVRTCR-CBZJRKILSA-N. The full InChI is InChI=1S/C29H32F6N6O4/c1-26(2,3)45-25(43)40-9-4-5-17(14-40)38-24-37-13-20(28(30,31)32)22(39-24)19-12-36-21-11-16(6-7-18(19)21)23(42)41-10-8-27(44,15-41)29(33,34)35/h6-7,11-13,17,36,44H,4-5,8-10,14-15H2,1-3H3,(H,37,38,39)/t17-,27+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 642.60 g/mol, XLogP of 5.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142751842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).