(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide

C31H35F3N4O3S — CID 154927213

IUPAC(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
SMILESCc1cc(F)cc([C@@H](CC(=O)Nc2cncc(F)c2CC[C@H]2CNCCN2S(=O)(=O)CC2CC2)c2ccc(F)cc2)c1
InChIInChI=1S/C31H35F3N4O3S/c1-20-12-23(14-25(33)13-20)28(22-4-6-24(32)7-5-22)15-31(39)37-30-18-36-17-29(34)27(30)9-8-26-16-35-10-11-38(26)42(40,41)19-21-2-3-21/h4-7,12-14,17-18,21,26,28,35H,2-3,8-11,15-16,19H2,1H3,(H,37,39)/t26-,28-/m0/s1
InChIKeyYAEJBKVHDDVGIZ-XCZPVHLTSA-N
MW600.71 g/mol
LogP4.91
Rot. Bonds11

About (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide

(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide (PubChem CID 154927213) has the molecular formula C31H35F3N4O3S and a molecular weight of 600.71 g/mol. Its IUPAC name is (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
PubChem CID154927213
Molecular FormulaC31H35F3N4O3S
Molecular Weight600.71 g/mol
Exact Mass600.24
IUPAC Name(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
SMILESCc1cc(F)cc([C@@H](CC(=O)Nc2cncc(F)c2CC[C@H]2CNCCN2S(=O)(=O)CC2CC2)c2ccc(F)cc2)c1
InChIInChI=1S/C31H35F3N4O3S/c1-20-12-23(14-25(33)13-20)28(22-4-6-24(32)7-5-22)15-31(39)37-30-18-36-17-29(34)27(30)9-8-26-16-35-10-11-38(26)42(40,41)19-21-2-3-21/h4-7,12-14,17-18,21,26,28,35H,2-3,8-11,15-16,19H2,1H3,(H,37,39)/t26-,28-/m0/s1
InChIKeyYAEJBKVHDDVGIZ-XCZPVHLTSA-N
XLogP4.91
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide (CID 154927213) is (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide is Cc1cc(F)cc([C@@H](CC(=O)Nc2cncc(F)c2CC[C@H]2CNCCN2S(=O)(=O)CC2CC2)c2ccc(F)cc2)c1.
What is the InChIKey of (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
The InChIKey is YAEJBKVHDDVGIZ-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H35F3N4O3S/c1-20-12-23(14-25(33)13-20)28(22-4-6-24(32)7-5-22)15-31(39)37-30-18-36-17-29(34)27(30)9-8-26-16-35-10-11-38(26)42(40,41)19-21-2-3-21/h4-7,12-14,17-18,21,26,28,35H,2-3,8-11,15-16,19H2,1H3,(H,37,39)/t26-,28-/m0/s1.
What are the key properties of (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide?
(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide has a molecular weight of 600.71 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 154927213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).