VNRBJNAWRYDEPC-AUSIDOKSSA-N

Name: VNRBJNAWRYDEPC-AUSIDOKSSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₀H₃₄F₃N₅O₅ — CID 142504311

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

SMILESCOc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1

InChIInChI=1S/C30H34F3N5O5/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39)/t19-,23-/m1/s1

InChIKeyVNRBJNAWRYDEPC-AUSIDOKSSA-N

MW601.63 g/mol

LogP5.25

Rot. Bonds5

About VNRBJNAWRYDEPC-AUSIDOKSSA-N

VNRBJNAWRYDEPC-AUSIDOKSSA-N (PubChem CID 142504311) has the molecular formula C₃₀H₃₄F₃N₅O₅ and a molecular weight of 601.63 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name	VNRBJNAWRYDEPC-AUSIDOKSSA-N
PubChem CID	142504311
Molecular Formula	C₃₀H₃₄F₃N₅O₅
Molecular Weight	601.63 g/mol
Exact Mass	601.25
IUPAC Name	tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILES	COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1
InChI	InChI=1S/C30H34F3N5O5/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39)/t19-,23-/m1/s1
InChIKey	VNRBJNAWRYDEPC-AUSIDOKSSA-N
XLogP	5.25
TPSA	115.65 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of VNRBJNAWRYDEPC-AUSIDOKSSA-N?

The IUPAC name of VNRBJNAWRYDEPC-AUSIDOKSSA-N (CID 142504311) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

What is the SMILES notation for VNRBJNAWRYDEPC-AUSIDOKSSA-N?

The canonical SMILES for VNRBJNAWRYDEPC-AUSIDOKSSA-N is COc1cccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)c1.

What is the InChIKey of VNRBJNAWRYDEPC-AUSIDOKSSA-N?

The InChIKey is VNRBJNAWRYDEPC-AUSIDOKSSA-N. The full InChI is InChI=1S/C30H34F3N5O5/c1-28(2,3)43-27(41)38-22-8-9-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(10-12-30(32,33)13-11-29)18-6-5-7-20(14-18)42-4/h5-9,14,16,19,23H,10-13,15,17H2,1-4H3,(H,35,36,39)/t19-,23-/m1/s1.

What are the key properties of VNRBJNAWRYDEPC-AUSIDOKSSA-N?

VNRBJNAWRYDEPC-AUSIDOKSSA-N has a molecular weight of 601.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for VNRBJNAWRYDEPC-AUSIDOKSSA-N is sourced from PubChem (CID 142504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 142504311 — identifiers, structure, computed properties (public domain)

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