IYUQUZYZFLAOBL-WIYYLYMNSA-N

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

C₂₇H₃₀F₃N₅O₃ — CID 142504242

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

IUPAC(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide

SMILESCC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1

InChIInChI=1S/C27H30F3N5O3/c1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t18-,21-/m1/s1

InChIKeyIYUQUZYZFLAOBL-WIYYLYMNSA-N

MW529.56 g/mol

LogP4.21

Rot. Bonds5

About IYUQUZYZFLAOBL-WIYYLYMNSA-N

IYUQUZYZFLAOBL-WIYYLYMNSA-N (PubChem CID 142504242) has the molecular formula C₂₇H₃₀F₃N₅O₃ and a molecular weight of 529.56 g/mol. Its IUPAC name is (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	IYUQUZYZFLAOBL-WIYYLYMNSA-N
PubChem CID	142504242
Molecular Formula	C₂₇H₃₀F₃N₅O₃
Molecular Weight	529.56 g/mol
Exact Mass	529.23
IUPAC Name	(2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
SMILES	CC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChI	InChI=1S/C27H30F3N5O3/c1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t18-,21-/m1/s1
InChIKey	IYUQUZYZFLAOBL-WIYYLYMNSA-N
XLogP	4.21
TPSA	111.21 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of IYUQUZYZFLAOBL-WIYYLYMNSA-N?

The IUPAC name of IYUQUZYZFLAOBL-WIYYLYMNSA-N (CID 142504242) is (2R,4R)-1-[4,4-difluoro-1-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for IYUQUZYZFLAOBL-WIYYLYMNSA-N?

The canonical SMILES for IYUQUZYZFLAOBL-WIYYLYMNSA-N is CC(C)(O)c1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.

What is the InChIKey of IYUQUZYZFLAOBL-WIYYLYMNSA-N?

The InChIKey is IYUQUZYZFLAOBL-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-25(2,38)16-3-5-17(6-4-16)26(9-11-27(29,30)12-10-26)24(37)35-15-18(28)13-21(35)23(36)33-22-8-7-19-20(32-22)14-31-34-19/h3-8,14,18,21,38H,9-13,15H2,1-2H3,(H,31,34)(H,32,33,36)/t18-,21-/m1/s1.

What are the key properties of IYUQUZYZFLAOBL-WIYYLYMNSA-N?

IYUQUZYZFLAOBL-WIYYLYMNSA-N has a molecular weight of 529.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for IYUQUZYZFLAOBL-WIYYLYMNSA-N is sourced from PubChem (CID 142504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 142504242 — identifiers, structure, computed properties (public domain)

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