N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide

C25H36FN5O3S — CID 11214304

IUPACN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NCC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C25H36FN5O3S/c1-4-10-31(35(3,33)34)24-14-19(13-23(30-24)28-16-20-11-17(20)2)25(32)29-22(21(27)15-26)12-18-8-6-5-7-9-18/h5-9,13-14,17,20-22H,4,10-12,15-16,27H2,1-3H3,(H,28,30)(H,29,32)/t17?,20?,21-,22-/m0/s1
InChIKeyJSXFORWJHSGOHC-UIIOKCELSA-N
MW505.66 g/mol
LogP2.96
Rot. Bonds13

About N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide

N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (PubChem CID 11214304) has the molecular formula C25H36FN5O3S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
PubChem CID11214304
Molecular FormulaC25H36FN5O3S
Molecular Weight505.66 g/mol
Exact Mass505.25
IUPAC NameN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
SMILESCCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NCC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C25H36FN5O3S/c1-4-10-31(35(3,33)34)24-14-19(13-23(30-24)28-16-20-11-17(20)2)25(32)29-22(21(27)15-26)12-18-8-6-5-7-9-18/h5-9,13-14,17,20-22H,4,10-12,15-16,27H2,1-3H3,(H,28,30)(H,29,32)/t17?,20?,21-,22-/m0/s1
InChIKeyJSXFORWJHSGOHC-UIIOKCELSA-N
XLogP2.96
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide (CID 11214304) is N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is CCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(NCC2CC2C)n1)S(C)(=O)=O.
What is the InChIKey of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
The InChIKey is JSXFORWJHSGOHC-UIIOKCELSA-N. The full InChI is InChI=1S/C25H36FN5O3S/c1-4-10-31(35(3,33)34)24-14-19(13-23(30-24)28-16-20-11-17(20)2)25(32)29-22(21(27)15-26)12-18-8-6-5-7-9-18/h5-9,13-14,17,20-22H,4,10-12,15-16,27H2,1-3H3,(H,28,30)(H,29,32)/t17?,20?,21-,22-/m0/s1.
What are the key properties of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 11214304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).