KMFBOCZQQCHDTB-CQCOVVSCSA-N

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

C₂₇H₂₆ClF₃N₆O₂S — CID 155380825

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

IUPACN-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxycyclohexane-1-carboxamide

SMILESO=C(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1CCC(O)CC1

InChIInChI=1S/C27H26ClF3N6O2S/c28-19-11-15(29)3-6-18(19)23-22(20-7-9-37(35-20)27(30)31)21-12-16(33-25(39)14-1-4-17(38)5-2-14)13-36(21)24(34-23)26-32-8-10-40-26/h3,6-11,14,16-17,23,27,38H,1-2,4-5,12-13H2,(H,33,39)/t14?,16?,17?,23-/m0/s1

InChIKeyKMFBOCZQQCHDTB-CQCOVVSCSA-N

MW591.06 g/mol

LogP5.18

Rot. Bonds6

About KMFBOCZQQCHDTB-CQCOVVSCSA-N

KMFBOCZQQCHDTB-CQCOVVSCSA-N (PubChem CID 155380825) has the molecular formula C₂₇H₂₆ClF₃N₆O₂S and a molecular weight of 591.06 g/mol. Its IUPAC name is N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name	KMFBOCZQQCHDTB-CQCOVVSCSA-N
PubChem CID	155380825
Molecular Formula	C₂₇H₂₆ClF₃N₆O₂S
Molecular Weight	591.06 g/mol
Exact Mass	590.15
IUPAC Name	N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxycyclohexane-1-carboxamide
SMILES	O=C(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1CCC(O)CC1
InChI	InChI=1S/C27H26ClF3N6O2S/c28-19-11-15(29)3-6-18(19)23-22(20-7-9-37(35-20)27(30)31)21-12-16(33-25(39)14-1-4-17(38)5-2-14)13-36(21)24(34-23)26-32-8-10-40-26/h3,6-11,14,16-17,23,27,38H,1-2,4-5,12-13H2,(H,33,39)/t14?,16?,17?,23-/m0/s1
InChIKey	KMFBOCZQQCHDTB-CQCOVVSCSA-N
XLogP	5.18
TPSA	95.64 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of KMFBOCZQQCHDTB-CQCOVVSCSA-N?

The IUPAC name of KMFBOCZQQCHDTB-CQCOVVSCSA-N (CID 155380825) is N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxycyclohexane-1-carboxamide.

What is the SMILES notation for KMFBOCZQQCHDTB-CQCOVVSCSA-N?

The canonical SMILES for KMFBOCZQQCHDTB-CQCOVVSCSA-N is O=C(NC1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)C1CCC(O)CC1.

What is the InChIKey of KMFBOCZQQCHDTB-CQCOVVSCSA-N?

The InChIKey is KMFBOCZQQCHDTB-CQCOVVSCSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2S/c28-19-11-15(29)3-6-18(19)23-22(20-7-9-37(35-20)27(30)31)21-12-16(33-25(39)14-1-4-17(38)5-2-14)13-36(21)24(34-23)26-32-8-10-40-26/h3,6-11,14,16-17,23,27,38H,1-2,4-5,12-13H2,(H,33,39)/t14?,16?,17?,23-/m0/s1.

What are the key properties of KMFBOCZQQCHDTB-CQCOVVSCSA-N?

KMFBOCZQQCHDTB-CQCOVVSCSA-N has a molecular weight of 591.06 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for KMFBOCZQQCHDTB-CQCOVVSCSA-N is sourced from PubChem (CID 155380825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155380825 — identifiers, structure, computed properties (public domain)

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