KBOLJXXSZPFTPG-UHFFFAOYSA-N

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

C₁₇H₁₈ClFN₂O₂ — CID 90102322

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

IUPAC4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide

SMILESO=C(c1cc(Cl)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1

InChIInChI=1S/C17H18ClFN2O2/c18-13-6-16(20-8-13)17(23)21(9-11-2-1-3-11)10-12-4-5-14(22)7-15(12)19/h4-8,11,20,22H,1-3,9-10H2

InChIKeyKBOLJXXSZPFTPG-UHFFFAOYSA-N

MW336.79 g/mol

LogP3.96

Rot. Bonds5

About KBOLJXXSZPFTPG-UHFFFAOYSA-N

KBOLJXXSZPFTPG-UHFFFAOYSA-N (PubChem CID 90102322) has the molecular formula C₁₇H₁₈ClFN₂O₂ and a molecular weight of 336.79 g/mol. Its IUPAC name is 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name	KBOLJXXSZPFTPG-UHFFFAOYSA-N
PubChem CID	90102322
Molecular Formula	C₁₇H₁₈ClFN₂O₂
Molecular Weight	336.79 g/mol
Exact Mass	336.10
IUPAC Name	4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
SMILES	O=C(c1cc(Cl)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChI	InChI=1S/C17H18ClFN2O2/c18-13-6-16(20-8-13)17(23)21(9-11-2-1-3-11)10-12-4-5-14(22)7-15(12)19/h4-8,11,20,22H,1-3,9-10H2
InChIKey	KBOLJXXSZPFTPG-UHFFFAOYSA-N
XLogP	3.96
TPSA	56.33 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of KBOLJXXSZPFTPG-UHFFFAOYSA-N?

The IUPAC name of KBOLJXXSZPFTPG-UHFFFAOYSA-N (CID 90102322) is 4-chloro-N-(cyclobutylmethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for KBOLJXXSZPFTPG-UHFFFAOYSA-N?

The canonical SMILES for KBOLJXXSZPFTPG-UHFFFAOYSA-N is O=C(c1cc(Cl)c[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1.

What is the InChIKey of KBOLJXXSZPFTPG-UHFFFAOYSA-N?

The InChIKey is KBOLJXXSZPFTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c18-13-6-16(20-8-13)17(23)21(9-11-2-1-3-11)10-12-4-5-14(22)7-15(12)19/h4-8,11,20,22H,1-3,9-10H2.

What are the key properties of KBOLJXXSZPFTPG-UHFFFAOYSA-N?

KBOLJXXSZPFTPG-UHFFFAOYSA-N has a molecular weight of 336.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for KBOLJXXSZPFTPG-UHFFFAOYSA-N is sourced from PubChem (CID 90102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 90102322 — identifiers, structure, computed properties (public domain)

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