2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate

C30H32FN5O5 — CID 18175216

IUPAC2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)COC(=O)n1c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccc(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C30H32FN5O5/c1-18(2)17-40-29(39)36-26(20-6-8-21(31)9-7-20)25(19-12-14-32-15-13-19)22-10-11-23(35-27(22)36)34-24(37)16-33-28(38)41-30(3,4)5/h6-15,18H,16-17H2,1-5H3,(H,33,38)(H,34,35,37)
InChIKeyYPUGXDQFEDLZFW-UHFFFAOYSA-N
MW561.61 g/mol
LogP6.01
Rot. Bonds7

About 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate

2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 18175216) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID18175216
Molecular FormulaC30H32FN5O5
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC Name2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)COC(=O)n1c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccc(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C30H32FN5O5/c1-18(2)17-40-29(39)36-26(20-6-8-21(31)9-7-20)25(19-12-14-32-15-13-19)22-10-11-23(35-27(22)36)34-24(37)16-33-28(38)41-30(3,4)5/h6-15,18H,16-17H2,1-5H3,(H,33,38)(H,34,35,37)
InChIKeyYPUGXDQFEDLZFW-UHFFFAOYSA-N
XLogP6.01
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

1-(azetidin-1-yl)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanone
CID 44431993
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}carbamic acid methyl ester
CID 44444872
N-[[2-(4-fluorophenyl)-3-[2-[(1S)-1-phenylethyl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]acetamide
CID 44419856
Cdk9-IN-13
CID 163196243
N-(5-Methyl-imidazo[1,2-a]pyridin-6-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 9802758
2-[6-Methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 10070588
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335
N-(2-cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)-5-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 23120575
2-(6-Methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-acetamide
CID 44379037

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate (CID 18175216) is 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)COC(=O)n1c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccc(NC(=O)CNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is YPUGXDQFEDLZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-18(2)17-40-29(39)36-26(20-6-8-21(31)9-7-20)25(19-12-14-32-15-13-19)22-10-11-23(35-27(22)36)34-24(37)16-33-28(38)41-30(3,4)5/h6-15,18H,16-17H2,1-5H3,(H,33,38)(H,34,35,37).
What are the key properties of 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate?
2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-fluorophenyl)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 18175216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).