ZCDKHBWFAXURNQ-BGYRXZFFSA-N

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

C₃₁H₃₅F₄N₅O₂ — CID 138541686

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

IUPACN-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C

InChIInChI=1S/C31H35F4N5O2/c1-19-16-40(17-20(2)38(19)4)28-15-26(32)23(21-7-9-22(10-8-21)39-11-5-6-12-39)13-27(28)36-30(42)24-18-37(3)29(41)14-25(24)31(33,34)35/h7-10,13-15,18-20H,5-6,11-12,16-17H2,1-4H3,(H,36,42)/t19-,20+

InChIKeyZCDKHBWFAXURNQ-BGYRXZFFSA-N

MW585.65 g/mol

LogP5.59

Rot. Bonds5

About ZCDKHBWFAXURNQ-BGYRXZFFSA-N

ZCDKHBWFAXURNQ-BGYRXZFFSA-N (PubChem CID 138541686) has the molecular formula C₃₁H₃₅F₄N₅O₂ and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name	ZCDKHBWFAXURNQ-BGYRXZFFSA-N
PubChem CID	138541686
Molecular Formula	C₃₁H₃₅F₄N₅O₂
Molecular Weight	585.65 g/mol
Exact Mass	585.27
IUPAC Name	N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILES	C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChI	InChI=1S/C31H35F4N5O2/c1-19-16-40(17-20(2)38(19)4)28-15-26(32)23(21-7-9-22(10-8-21)39-11-5-6-12-39)13-27(28)36-30(42)24-18-37(3)29(41)14-25(24)31(33,34)35/h7-10,13-15,18-20H,5-6,11-12,16-17H2,1-4H3,(H,36,42)/t19-,20+
InChIKey	ZCDKHBWFAXURNQ-BGYRXZFFSA-N
XLogP	5.59
TPSA	60.82 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ZCDKHBWFAXURNQ-BGYRXZFFSA-N?

The IUPAC name of ZCDKHBWFAXURNQ-BGYRXZFFSA-N (CID 138541686) is N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for ZCDKHBWFAXURNQ-BGYRXZFFSA-N?

The canonical SMILES for ZCDKHBWFAXURNQ-BGYRXZFFSA-N is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of ZCDKHBWFAXURNQ-BGYRXZFFSA-N?

The InChIKey is ZCDKHBWFAXURNQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H35F4N5O2/c1-19-16-40(17-20(2)38(19)4)28-15-26(32)23(21-7-9-22(10-8-21)39-11-5-6-12-39)13-27(28)36-30(42)24-18-37(3)29(41)14-25(24)31(33,34)35/h7-10,13-15,18-20H,5-6,11-12,16-17H2,1-4H3,(H,36,42)/t19-,20+.

What are the key properties of ZCDKHBWFAXURNQ-BGYRXZFFSA-N?

ZCDKHBWFAXURNQ-BGYRXZFFSA-N has a molecular weight of 585.65 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ZCDKHBWFAXURNQ-BGYRXZFFSA-N is sourced from PubChem (CID 138541686), 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 138541686 — identifiers, structure, computed properties (public domain)

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