tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate

C38H38F3N7O2 — CID 178053450

IUPACtert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
SMILESCc1ccc([C@H](C)n2cc(-c3ccc4c(F)cnn4c3)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C38H38F3N7O2/c1-22-6-8-32(42-17-22)23(2)47-21-30(24-7-9-33-31(41)19-44-48(33)20-24)34-35(29(18-43-36(34)47)25-14-26(39)16-27(40)15-25)46-12-10-28(11-13-46)45-37(49)50-38(3,4)5/h6-9,14-21,23,28H,10-13H2,1-5H3,(H,45,49)/t23-/m0/s1
InChIKeyFQHVTBLTCOJAFJ-QHCPKHFHSA-N
MW681.76 g/mol
LogP8.24
Rot. Bonds6

About tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate (PubChem CID 178053450) has the molecular formula C38H38F3N7O2 and a molecular weight of 681.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
PubChem CID178053450
Molecular FormulaC38H38F3N7O2
Molecular Weight681.76 g/mol
Exact Mass681.30
IUPAC Nametert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate
SMILESCc1ccc([C@H](C)n2cc(-c3ccc4c(F)cnn4c3)c3c(N4CCC(NC(=O)OC(C)(C)C)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
InChIInChI=1S/C38H38F3N7O2/c1-22-6-8-32(42-17-22)23(2)47-21-30(24-7-9-33-31(41)19-44-48(33)20-24)34-35(29(18-43-36(34)47)25-14-26(39)16-27(40)15-25)46-12-10-28(11-13-46)45-37(49)50-38(3,4)5/h6-9,14-21,23,28H,10-13H2,1-5H3,(H,45,49)/t23-/m0/s1
InChIKeyFQHVTBLTCOJAFJ-QHCPKHFHSA-N
XLogP8.24
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
Isopropyl 4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinylcarbamate
CID 17973417
tert-butyl 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905185
tert-butyl 5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905187
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888385
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
3-[4,6-Diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-1,3-oxazolidin-2-one
CID 56645936
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate
CID 56646458
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]carbamate
CID 56646459
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(2-fluorophenyl)methyl]carbamate
CID 56646460
tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
CID 124088843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate (CID 178053450) is tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]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)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate is Cc1ccc([C@H](C)n2cc(-c3ccc4c(F)cnn4c3)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)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is FQHVTBLTCOJAFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H38F3N7O2/c1-22-6-8-32(42-17-22)23(2)47-21-30(24-7-9-33-31(41)19-44-48(33)20-24)34-35(29(18-43-36(34)47)25-14-26(39)16-27(40)15-25)46-12-10-28(11-13-46)45-37(49)50-38(3,4)5/h6-9,14-21,23,28H,10-13H2,1-5H3,(H,45,49)/t23-/m0/s1.
What are the key properties of tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 681.76 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(3,5-difluorophenyl)-3-(3-fluoropyrazolo[1,5-a]pyridin-6-yl)-1-[(1S)-1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 178053450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).