(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

C31H34ClF2N7O3 — CID 129078433

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 (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

(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 (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(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
PubChem CID129078433
Molecular FormulaC31H34ClF2N7O3
Molecular Weight626.11 g/mol
Exact Mass625.24
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
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
XLogP4.85
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.11
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (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 (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?
The canonical SMILES for (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 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 (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?
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 (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?
(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 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 (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 is sourced from PubChem (CID 129078433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).