KBLLZXHJSLLBQF-NHCUHLMSSA-N

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

C₃₁H₃₅F₃N₆O₃ — CID 146361388

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

IUPAC3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide

SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1

InChIInChI=1S/C31H35F3N6O3/c1-3-21-18-39(31(42)22-8-7-19(32)16-24(22)28(33)34)14-15-40(21)26-10-9-25(23-6-5-12-36-30(23)43-4-2)38-27(26)29(41)37-20-11-13-35-17-20/h5-10,12,16,20-21,28,35H,3-4,11,13-15,17-18H2,1-2H3,(H,37,41)/t20-,21-/m1/s1

InChIKeyKBLLZXHJSLLBQF-NHCUHLMSSA-N

MW596.65 g/mol

LogP4.45

Rot. Bonds9

About KBLLZXHJSLLBQF-NHCUHLMSSA-N

KBLLZXHJSLLBQF-NHCUHLMSSA-N (PubChem CID 146361388) has the molecular formula C₃₁H₃₅F₃N₆O₃ and a molecular weight of 596.65 g/mol. Its IUPAC name is 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	KBLLZXHJSLLBQF-NHCUHLMSSA-N
PubChem CID	146361388
Molecular Formula	C₃₁H₃₅F₃N₆O₃
Molecular Weight	596.65 g/mol
Exact Mass	596.27
IUPAC Name	3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
SMILES	CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChI	InChI=1S/C31H35F3N6O3/c1-3-21-18-39(31(42)22-8-7-19(32)16-24(22)28(33)34)14-15-40(21)26-10-9-25(23-6-5-12-36-30(23)43-4-2)38-27(26)29(41)37-20-11-13-35-17-20/h5-10,12,16,20-21,28,35H,3-4,11,13-15,17-18H2,1-2H3,(H,37,41)/t20-,21-/m1/s1
InChIKey	KBLLZXHJSLLBQF-NHCUHLMSSA-N
XLogP	4.45
TPSA	99.69 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of KBLLZXHJSLLBQF-NHCUHLMSSA-N?

The IUPAC name of KBLLZXHJSLLBQF-NHCUHLMSSA-N (CID 146361388) is 3-[(2R)-4-[2-(difluoromethyl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for KBLLZXHJSLLBQF-NHCUHLMSSA-N?

The canonical SMILES for KBLLZXHJSLLBQF-NHCUHLMSSA-N is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1.

What is the InChIKey of KBLLZXHJSLLBQF-NHCUHLMSSA-N?

The InChIKey is KBLLZXHJSLLBQF-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-3-21-18-39(31(42)22-8-7-19(32)16-24(22)28(33)34)14-15-40(21)26-10-9-25(23-6-5-12-36-30(23)43-4-2)38-27(26)29(41)37-20-11-13-35-17-20/h5-10,12,16,20-21,28,35H,3-4,11,13-15,17-18H2,1-2H3,(H,37,41)/t20-,21-/m1/s1.

What are the key properties of KBLLZXHJSLLBQF-NHCUHLMSSA-N?

KBLLZXHJSLLBQF-NHCUHLMSSA-N has a molecular weight of 596.65 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for KBLLZXHJSLLBQF-NHCUHLMSSA-N is sourced from PubChem (CID 146361388), 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 146361388 — identifiers, structure, computed properties (public domain)

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