N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide

C37H48F2N4O5S — CID 58998641

About N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 58998641) has the molecular formula C37H48F2N4O5S and a molecular weight of 698.88 g/mol. Its IUPAC name is N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide
• PubChem CID: 58998641
• Molecular Formula: C37H48F2N4O5S
• Molecular Weight: 698.88 g/mol
• Exact Mass: 698.33
• IUPAC Name: N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccncc1)C(=O)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C1(c2cccc(CC)c2)CC1
• InChI: InChI=1S/C37H48F2N4O5S/c1-4-8-31(9-5-2)49(47,48)24-33(42-35(45)27-12-16-41-17-13-27)36(46)43(37(14-15-37)28-11-7-10-25(6-3)18-28)23-34(44)32(40)21-26-19-29(38)22-30(39)20-26/h7,10-13,16-20,22,31-34,44H,4-6,8-9,14-15,21,23-24,40H2,1-3H3,(H,42,45)/t32-,33?,34+/m0/s1
• InChIKey: QZWIHJVKDDFING-DWJMSNRFSA-N
• XLogP: 4.85
• TPSA: 142.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.88
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 58998641) is N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccncc1)C(=O)N(C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1)C1(c2cccc(CC)c2)CC1.

What is the InChIKey of N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide?

The InChIKey is QZWIHJVKDDFING-DWJMSNRFSA-N. The full InChI is InChI=1S/C37H48F2N4O5S/c1-4-8-31(9-5-2)49(47,48)24-33(42-35(45)27-12-16-41-17-13-27)36(46)43(37(14-15-37)28-11-7-10-25(6-3)18-28)23-34(44)32(40)21-26-19-29(38)22-30(39)20-26/h7,10-13,16-20,22,31-34,44H,4-6,8-9,14-15,21,23-24,40H2,1-3H3,(H,42,45)/t32-,33?,34+/m0/s1.

What are the key properties of N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide?

N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 698.88 g/mol, XLogP of 4.85, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-ethylphenyl)cyclopropyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 58998641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).