(2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide

C27H27F2N7O4S — CID 90446093

IUPAC(2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide
SMILESC[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C27H27F2N7O4S/c1-16-5-4-11-35(24(16)27(37)34-41(38,39)18-8-9-18)26-20(29)14-30-25(31-26)22-13-23(21-10-12-40-33-21)36(32-22)15-17-6-2-3-7-19(17)28/h2-3,6-7,10,12-14,16,18,24H,4-5,8-9,11,15H2,1H3,(H,34,37)/t16-,24-/m0/s1
InChIKeyCFOVXVSBIGGMAB-FYSMJZIKSA-N
MW583.62 g/mol
LogP3.53
Rot. Bonds8

About (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide

(2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide (PubChem CID 90446093) has the molecular formula C27H27F2N7O4S and a molecular weight of 583.62 g/mol. Its IUPAC name is (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide
PubChem CID90446093
Molecular FormulaC27H27F2N7O4S
Molecular Weight583.62 g/mol
Exact Mass583.18
IUPAC Name(2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide
SMILESC[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@@H]1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C27H27F2N7O4S/c1-16-5-4-11-35(24(16)27(37)34-41(38,39)18-8-9-18)26-20(29)14-30-25(31-26)22-13-23(21-10-12-40-33-21)36(32-22)15-17-6-2-3-7-19(17)28/h2-3,6-7,10,12-14,16,18,24H,4-5,8-9,11,15H2,1H3,(H,34,37)/t16-,24-/m0/s1
InChIKeyCFOVXVSBIGGMAB-FYSMJZIKSA-N
XLogP3.53
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide (CID 90446093) is (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide is C[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@@H]1C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide?
The InChIKey is CFOVXVSBIGGMAB-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H27F2N7O4S/c1-16-5-4-11-35(24(16)27(37)34-41(38,39)18-8-9-18)26-20(29)14-30-25(31-26)22-13-23(21-10-12-40-33-21)36(32-22)15-17-6-2-3-7-19(17)28/h2-3,6-7,10,12-14,16,18,24H,4-5,8-9,11,15H2,1H3,(H,34,37)/t16-,24-/m0/s1.
What are the key properties of (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide?
(2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxamide is sourced from PubChem (CID 90446093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).