N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide

C19H22FN3O3 — CID 71105700

IUPACN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(C(O)c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C19H22FN3O3/c1-11(2)10-16(18(21)25)23-19(26)15-5-3-4-14(22-15)17(24)12-6-8-13(20)9-7-12/h3-9,11,16-17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t16-,17?/m0/s1
InChIKeyDXTDAKYTMPMKEA-BHWOMJMDSA-N
MW359.40 g/mol
LogP1.93
Rot. Bonds7

About N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide

N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide (PubChem CID 71105700) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide
PubChem CID71105700
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC NameN-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccc(C(O)c2ccc(F)cc2)n1)C(N)=O
InChIInChI=1S/C19H22FN3O3/c1-11(2)10-16(18(21)25)23-19(26)15-5-3-4-14(22-15)17(24)12-6-8-13(20)9-7-12/h3-9,11,16-17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t16-,17?/m0/s1
InChIKeyDXTDAKYTMPMKEA-BHWOMJMDSA-N
XLogP1.93
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide (CID 71105700) is N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide is CC(C)C[C@H](NC(=O)c1cccc(C(O)c2ccc(F)cc2)n1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide?
The InChIKey is DXTDAKYTMPMKEA-BHWOMJMDSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-11(2)10-16(18(21)25)23-19(26)15-5-3-4-14(22-15)17(24)12-6-8-13(20)9-7-12/h3-9,11,16-17,24H,10H2,1-2H3,(H2,21,25)(H,23,26)/t16-,17?/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide?
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide has a molecular weight of 359.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[(4-fluorophenyl)-hydroxymethyl]pyridine-2-carboxamide is sourced from PubChem (CID 71105700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).