N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide

C27H29FN6O3 — CID 121474044

IUPACN-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@@H]4CCO[C@H](CO)C4)cc3n2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H29FN6O3/c1-16-3-4-17(9-22(16)28)26(19-13-30-34(2)14-19)33-27(36)23-6-5-18-12-29-25(11-24(18)32-23)31-20-7-8-37-21(10-20)15-35/h3-6,9,11-14,20-21,26,35H,7-8,10,15H2,1-2H3,(H,29,31)(H,33,36)/t20-,21+,26+/m1/s1
InChIKeyHFAUNPDIROKXHN-SWYRRKHMSA-N
MW504.57 g/mol
LogP3.28
Rot. Bonds7

About N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide

N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide (PubChem CID 121474044) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide
PubChem CID121474044
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC NameN-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@@H]4CCO[C@H](CO)C4)cc3n2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H29FN6O3/c1-16-3-4-17(9-22(16)28)26(19-13-30-34(2)14-19)33-27(36)23-6-5-18-12-29-25(11-24(18)32-23)31-20-7-8-37-21(10-20)15-35/h3-6,9,11-14,20-21,26,35H,7-8,10,15H2,1-2H3,(H,29,31)(H,33,36)/t20-,21+,26+/m1/s1
InChIKeyHFAUNPDIROKXHN-SWYRRKHMSA-N
XLogP3.28
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide (CID 121474044) is N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide is Cc1ccc([C@H](NC(=O)c2ccc3cnc(N[C@@H]4CCO[C@H](CO)C4)cc3n2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide?
The InChIKey is HFAUNPDIROKXHN-SWYRRKHMSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-16-3-4-17(9-22(16)28)26(19-13-30-34(2)14-19)33-27(36)23-6-5-18-12-29-25(11-24(18)32-23)31-20-7-8-37-21(10-20)15-35/h3-6,9,11-14,20-21,26,35H,7-8,10,15H2,1-2H3,(H,29,31)(H,33,36)/t20-,21+,26+/m1/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide?
N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(2S,4R)-2-(hydroxymethyl)oxan-4-yl]amino]-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 121474044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).