(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one

C24H29F2N5O5S — CID 67470453

IUPAC(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one
SMILESCC(C)(O)c1cnc([C@]2(Nc3cc(F)c(S(C)(=O)=O)cc3F)CCCN([C@H]3CCNC(=O)C3)C2=O)nc1
InChIInChI=1S/C24H29F2N5O5S/c1-23(2,34)14-12-28-21(29-13-14)24(30-18-10-17(26)19(11-16(18)25)37(3,35)36)6-4-8-31(22(24)33)15-5-7-27-20(32)9-15/h10-13,15,30,34H,4-9H2,1-3H3,(H,27,32)/t15-,24+/m0/s1
InChIKeyKVPZIDZMJJTZLC-IZHWHUGBSA-N
MW537.59 g/mol
LogP1.59
Rot. Bonds6

About (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one

(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one (PubChem CID 67470453) has the molecular formula C24H29F2N5O5S and a molecular weight of 537.59 g/mol. Its IUPAC name is (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one
PubChem CID67470453
Molecular FormulaC24H29F2N5O5S
Molecular Weight537.59 g/mol
Exact Mass537.19
IUPAC Name(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one
SMILESCC(C)(O)c1cnc([C@]2(Nc3cc(F)c(S(C)(=O)=O)cc3F)CCCN([C@H]3CCNC(=O)C3)C2=O)nc1
InChIInChI=1S/C24H29F2N5O5S/c1-23(2,34)14-12-28-21(29-13-14)24(30-18-10-17(26)19(11-16(18)25)37(3,35)36)6-4-8-31(22(24)33)15-5-7-27-20(32)9-15/h10-13,15,30,34H,4-9H2,1-3H3,(H,27,32)/t15-,24+/m0/s1
InChIKeyKVPZIDZMJJTZLC-IZHWHUGBSA-N
XLogP1.59
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one?
The IUPAC name of (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one (CID 67470453) is (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one.
What is the SMILES notation for (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one?
The canonical SMILES for (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one is CC(C)(O)c1cnc([C@]2(Nc3cc(F)c(S(C)(=O)=O)cc3F)CCCN([C@H]3CCNC(=O)C3)C2=O)nc1.
What is the InChIKey of (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one?
The InChIKey is KVPZIDZMJJTZLC-IZHWHUGBSA-N. The full InChI is InChI=1S/C24H29F2N5O5S/c1-23(2,34)14-12-28-21(29-13-14)24(30-18-10-17(26)19(11-16(18)25)37(3,35)36)6-4-8-31(22(24)33)15-5-7-27-20(32)9-15/h10-13,15,30,34H,4-9H2,1-3H3,(H,27,32)/t15-,24+/m0/s1.
What are the key properties of (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one?
(3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one has a molecular weight of 537.59 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-difluoro-4-methylsulfonylanilino)-3-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-1-[(4S)-2-oxopiperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 67470453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).