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

C24H34FN5O3S — CID 11752219

IUPACN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC1CC1CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C24H34FN5O3S/c1-16-10-19(16)15-29(2)22-12-18(13-23(28-22)30(3)34(4,32)33)24(31)27-21(20(26)14-25)11-17-8-6-5-7-9-17/h5-9,12-13,16,19-21H,10-11,14-15,26H2,1-4H3,(H,27,31)/t16?,19?,20-,21-/m0/s1
InChIKeyFCGFKOSQIOSTGA-APHPEJJXSA-N
MW491.63 g/mol
LogP2.21
Rot. Bonds11

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

N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 11752219) has the molecular formula C24H34FN5O3S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID11752219
Molecular FormulaC24H34FN5O3S
Molecular Weight491.63 g/mol
Exact Mass491.24
IUPAC NameN-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC1CC1CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C24H34FN5O3S/c1-16-10-19(16)15-29(2)22-12-18(13-23(28-22)30(3)34(4,32)33)24(31)27-21(20(26)14-25)11-17-8-6-5-7-9-17/h5-9,12-13,16,19-21H,10-11,14-15,26H2,1-4H3,(H,27,31)/t16?,19?,20-,21-/m0/s1
InChIKeyFCGFKOSQIOSTGA-APHPEJJXSA-N
XLogP2.21
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.21
H-Bond Donors ≤ 52
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-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide (CID 11752219) is N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is CC1CC1CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)CF)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is FCGFKOSQIOSTGA-APHPEJJXSA-N. The full InChI is InChI=1S/C24H34FN5O3S/c1-16-10-19(16)15-29(2)22-12-18(13-23(28-22)30(3)34(4,32)33)24(31)27-21(20(26)14-25)11-17-8-6-5-7-9-17/h5-9,12-13,16,19-21H,10-11,14-15,26H2,1-4H3,(H,27,31)/t16?,19?,20-,21-/m0/s1.
What are the key properties of N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-3-amino-4-fluoro-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 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-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 11752219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).