BLKXRLDTFBJWPC-RTBURBONSA-N

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

C₃₁H₃₄ClF₂N₇O₃ — CID 129078433

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

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethyl]propanamide

SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CCC(F)(F)C2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O

InChIInChI=1S/C31H34ClF2N7O3/c1-18(25-4-3-5-26(38-25)40-11-10-31(33,34)17-40)36-28(42)19(2)41-16-21-7-6-20(14-23(21)29(41)43)27-24(32)15-35-30(39-27)37-22-8-12-44-13-9-22/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,36,42)(H,35,37,39)/t18-,19-/m1/s1

InChIKeyBLKXRLDTFBJWPC-RTBURBONSA-N

MW626.11 g/mol

LogP4.85

Rot. Bonds8

About BLKXRLDTFBJWPC-RTBURBONSA-N

BLKXRLDTFBJWPC-RTBURBONSA-N (PubChem CID 129078433) has the molecular formula C₃₁H₃₄ClF₂N₇O₃ and a molecular weight of 626.11 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name	BLKXRLDTFBJWPC-RTBURBONSA-N
PubChem CID	129078433
Molecular Formula	C₃₁H₃₄ClF₂N₇O₃
Molecular Weight	626.11 g/mol
Exact Mass	625.24
IUPAC Name	(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILES	C[C@H](C(=O)N[C@H](C)c1cccc(N2CCC(F)(F)C2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChI	InChI=1S/C31H34ClF2N7O3/c1-18(25-4-3-5-26(38-25)40-11-10-31(33,34)17-40)36-28(42)19(2)41-16-21-7-6-20(14-23(21)29(41)43)27-24(32)15-35-30(39-27)37-22-8-12-44-13-9-22/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,36,42)(H,35,37,39)/t18-,19-/m1/s1
InChIKey	BLKXRLDTFBJWPC-RTBURBONSA-N
XLogP	4.85
TPSA	112.58 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.11
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of BLKXRLDTFBJWPC-RTBURBONSA-N?

The IUPAC name of BLKXRLDTFBJWPC-RTBURBONSA-N (CID 129078433) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]ethyl]propanamide.

What is the SMILES notation for BLKXRLDTFBJWPC-RTBURBONSA-N?

The canonical SMILES for BLKXRLDTFBJWPC-RTBURBONSA-N is C[C@H](C(=O)N[C@H](C)c1cccc(N2CCC(F)(F)C2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.

What is the InChIKey of BLKXRLDTFBJWPC-RTBURBONSA-N?

The InChIKey is BLKXRLDTFBJWPC-RTBURBONSA-N. The full InChI is InChI=1S/C31H34ClF2N7O3/c1-18(25-4-3-5-26(38-25)40-11-10-31(33,34)17-40)36-28(42)19(2)41-16-21-7-6-20(14-23(21)29(41)43)27-24(32)15-35-30(39-27)37-22-8-12-44-13-9-22/h3-7,14-15,18-19,22H,8-13,16-17H2,1-2H3,(H,36,42)(H,35,37,39)/t18-,19-/m1/s1.

What are the key properties of BLKXRLDTFBJWPC-RTBURBONSA-N?

BLKXRLDTFBJWPC-RTBURBONSA-N has a molecular weight of 626.11 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for BLKXRLDTFBJWPC-RTBURBONSA-N is sourced from PubChem (CID 129078433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 129078433 — identifiers, structure, computed properties (public domain)

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