N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide

C27H29F4N5O3S — CID 140721207

About N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide

N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide (PubChem CID 140721207) has the molecular formula C27H29F4N5O3S and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide
• PubChem CID: 140721207
• Molecular Formula: C27H29F4N5O3S
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide
• SMILES: CCC(=O)Nc1cc(N)c(F)c(-c2cc(F)cc(F)c2)c1-c1cncc(F)c1CC[C@@H]1CNCCN1S(C)(=O)=O
• InChI: InChI=1S/C27H29F4N5O3S/c1-3-24(37)35-23-11-22(32)27(31)25(15-8-16(28)10-17(29)9-15)26(23)20-13-34-14-21(30)19(20)5-4-18-12-33-6-7-36(18)40(2,38)39/h8-11,13-14,18,33H,3-7,12,32H2,1-2H3,(H,35,37)/t18-/m1/s1
• InChIKey: YKSJQUHNMBHJRG-GOSISDBHSA-N
• XLogP: 4.07
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide?

The IUPAC name of N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide (CID 140721207) is N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide.

What is the SMILES notation for N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide?

The canonical SMILES for N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide is CCC(=O)Nc1cc(N)c(F)c(-c2cc(F)cc(F)c2)c1-c1cncc(F)c1CC[C@@H]1CNCCN1S(C)(=O)=O.

What is the InChIKey of N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide?

The InChIKey is YKSJQUHNMBHJRG-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29F4N5O3S/c1-3-24(37)35-23-11-22(32)27(31)25(15-8-16(28)10-17(29)9-15)26(23)20-13-34-14-21(30)19(20)5-4-18-12-33-6-7-36(18)40(2,38)39/h8-11,13-14,18,33H,3-7,12,32H2,1-2H3,(H,35,37)/t18-/m1/s1.

What are the key properties of N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide?

N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide has a molecular weight of 579.62 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-3-(3,5-difluorophenyl)-4-fluoro-2-[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]phenyl]propanamide is sourced from PubChem (CID 140721207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).