IPXPFNOKIBMPOP-HWYAHNCWSA-N

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

C₂₈H₃₅ClF₂N₆O₃ — CID 118883788

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

IUPAC(2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1

InChIInChI=1S/C28H35ClF2N6O3/c1-15-25(24-16(2)36-40-17(24)3)34-27(21-11-20(7-8-22(21)29)39-13-19(38)12-32-4)35-26(15)33-23-9-10-37(18-5-6-18)14-28(23,30)31/h7-8,11,18-19,23,32,38H,5-6,9-10,12-14H2,1-4H3,(H,33,34,35)/t19-,23?/m1/s1

InChIKeyIPXPFNOKIBMPOP-HWYAHNCWSA-N

MW577.08 g/mol

LogP4.62

Rot. Bonds10

About IPXPFNOKIBMPOP-HWYAHNCWSA-N

IPXPFNOKIBMPOP-HWYAHNCWSA-N (PubChem CID 118883788) has the molecular formula C₂₈H₃₅ClF₂N₆O₃ and a molecular weight of 577.08 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name	IPXPFNOKIBMPOP-HWYAHNCWSA-N
PubChem CID	118883788
Molecular Formula	C₂₈H₃₅ClF₂N₆O₃
Molecular Weight	577.08 g/mol
Exact Mass	576.24
IUPAC Name	(2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES	CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
InChI	InChI=1S/C28H35ClF2N6O3/c1-15-25(24-16(2)36-40-17(24)3)34-27(21-11-20(7-8-22(21)29)39-13-19(38)12-32-4)35-26(15)33-23-9-10-37(18-5-6-18)14-28(23,30)31/h7-8,11,18-19,23,32,38H,5-6,9-10,12-14H2,1-4H3,(H,33,34,35)/t19-,23?/m1/s1
InChIKey	IPXPFNOKIBMPOP-HWYAHNCWSA-N
XLogP	4.62
TPSA	108.57 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of IPXPFNOKIBMPOP-HWYAHNCWSA-N?

The IUPAC name of IPXPFNOKIBMPOP-HWYAHNCWSA-N (CID 118883788) is (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for IPXPFNOKIBMPOP-HWYAHNCWSA-N?

The canonical SMILES for IPXPFNOKIBMPOP-HWYAHNCWSA-N is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C4CC4)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of IPXPFNOKIBMPOP-HWYAHNCWSA-N?

The InChIKey is IPXPFNOKIBMPOP-HWYAHNCWSA-N. The full InChI is InChI=1S/C28H35ClF2N6O3/c1-15-25(24-16(2)36-40-17(24)3)34-27(21-11-20(7-8-22(21)29)39-13-19(38)12-32-4)35-26(15)33-23-9-10-37(18-5-6-18)14-28(23,30)31/h7-8,11,18-19,23,32,38H,5-6,9-10,12-14H2,1-4H3,(H,33,34,35)/t19-,23?/m1/s1.

What are the key properties of IPXPFNOKIBMPOP-HWYAHNCWSA-N?

IPXPFNOKIBMPOP-HWYAHNCWSA-N has a molecular weight of 577.08 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for IPXPFNOKIBMPOP-HWYAHNCWSA-N is sourced from PubChem (CID 118883788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118883788 — identifiers, structure, computed properties (public domain)

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