methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C32H36F3N5O5S — CID 144785857

About methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 144785857) has the molecular formula C32H36F3N5O5S and a molecular weight of 659.73 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 144785857
• Molecular Formula: C32H36F3N5O5S
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.24
• IUPAC Name: methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)C1CC1)[C@@H](c1ccc(F)cc1)c1cc(C)cc(F)c1
• InChI: InChI=1S/C32H36F3N5O5S/c1-19-13-21(15-23(34)14-19)29(20-3-5-22(33)6-4-20)30(39-32(42)45-2)31(41)38-28-18-37-17-27(35)26(28)10-7-24-16-36-11-12-40(24)46(43,44)25-8-9-25/h3-6,13-15,17-18,24-25,29-30,36H,7-12,16H2,1-2H3,(H,38,41)(H,39,42)/t24-,29-,30-/m0/s1
• InChIKey: JNCHOVWELCORHT-YDZBWFOPSA-N
• XLogP: 4.00
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 144785857) is methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)C1CC1)[C@@H](c1ccc(F)cc1)c1cc(C)cc(F)c1.

What is the InChIKey of methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is JNCHOVWELCORHT-YDZBWFOPSA-N. The full InChI is InChI=1S/C32H36F3N5O5S/c1-19-13-21(15-23(34)14-19)29(20-3-5-22(33)6-4-20)30(39-32(42)45-2)31(41)38-28-18-37-17-27(35)26(28)10-7-24-16-36-11-12-40(24)46(43,44)25-8-9-25/h3-6,13-15,17-18,24-25,29-30,36H,7-12,16H2,1-2H3,(H,38,41)(H,39,42)/t24-,29-,30-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 659.73 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 144785857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).