tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate

C37H38F2N8O2 — CID 178053407

IUPACtert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
SMILESCc1ccc([C@H](C)n2cc(-c3ccn4ncnc4c3)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C37H38F2N8O2/c1-22-6-7-31(40-18-22)23(2)46-20-30(24-8-13-47-32(16-24)42-21-43-47)33-34(29(19-41-35(33)46)25-14-26(38)17-27(39)15-25)45-11-9-28(10-12-45)44-36(48)49-37(3,4)5/h6-8,13-21,23,28H,9-12H2,1-5H3,(H,44,48)/t23-/m0/s1
InChIKeyDPGVLGQLWRZKFY-QHCPKHFHSA-N
MW664.76 g/mol
LogP7.50
Rot. Bonds6

About tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate (PubChem CID 178053407) has the molecular formula C37H38F2N8O2 and a molecular weight of 664.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
PubChem CID178053407
Molecular FormulaC37H38F2N8O2
Molecular Weight664.76 g/mol
Exact Mass664.31
IUPAC Nametert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
SMILESCc1ccc([C@H](C)n2cc(-c3ccn4ncnc4c3)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C37H38F2N8O2/c1-22-6-7-31(40-18-22)23(2)46-20-30(24-8-13-47-32(16-24)42-21-43-47)33-34(29(19-41-35(33)46)25-14-26(38)17-27(39)15-25)45-11-9-28(10-12-45)44-36(48)49-37(3,4)5/h6-8,13-21,23,28H,9-12H2,1-5H3,(H,44,48)/t23-/m0/s1
InChIKeyDPGVLGQLWRZKFY-QHCPKHFHSA-N
XLogP7.50
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

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CID 11304743
Vericiguat
CID 54674461
Nelociguat
CID 11690019
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Wye-687
CID 25229450
4-(4-morpholino-6-(4-(3-(4-(2-(pyrrolidin-1-yl)ethyl)phenyl)ureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605246
methyl 4-(6-(4-(3-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)ureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605247
tert-butyl 4-[6-(4-{[(2-fluoroethyl)carbamoyl]amino}phenyl)-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605429
methyl 4-(4-(2-methylmorpholino)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605791
(S)-ethyl 4-(4-(3-methylmorpholino)-6-(4-(3-pyridin-4-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44606303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate (CID 178053407) is tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate is Cc1ccc([C@H](C)n2cc(-c3ccn4ncnc4c3)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1.
What is the InChIKey of tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is DPGVLGQLWRZKFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H38F2N8O2/c1-22-6-7-31(40-18-22)23(2)46-20-30(24-8-13-47-32(16-24)42-21-43-47)33-34(29(19-41-35(33)46)25-14-26(38)17-27(39)15-25)45-11-9-28(10-12-45)44-36(48)49-37(3,4)5/h6-8,13-21,23,28H,9-12H2,1-5H3,(H,44,48)/t23-/m0/s1.
What are the key properties of tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 664.76 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(3,5-difluorophenyl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 178053407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).