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

C22H21FN6O2 — CID 121474049

IUPACN-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3n2)cc1F
InChIInChI=1S/C22H21FN6O2/c1-13-3-4-14(9-16(13)23)19(12-30)27-22(31)17-6-5-15-11-24-20(10-18(15)26-17)28-21-7-8-25-29(21)2/h3-11,19,30H,12H2,1-2H3,(H,24,28)(H,27,31)/t19-/m1/s1
InChIKeyBCEBEZVOWGDIRE-LJQANCHMSA-N
MW420.45 g/mol
LogP3.02
Rot. Bonds6

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

N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide (PubChem CID 121474049) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
PubChem CID121474049
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC NameN-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3n2)cc1F
InChIInChI=1S/C22H21FN6O2/c1-13-3-4-14(9-16(13)23)19(12-30)27-22(31)17-6-5-15-11-24-20(10-18(15)26-17)28-21-7-8-25-29(21)2/h3-11,19,30H,12H2,1-2H3,(H,24,28)(H,27,31)/t19-/m1/s1
InChIKeyBCEBEZVOWGDIRE-LJQANCHMSA-N
XLogP3.02
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide (CID 121474049) is N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide is Cc1ccc([C@@H](CO)NC(=O)c2ccc3cnc(Nc4ccnn4C)cc3n2)cc1F.
What is the InChIKey of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
The InChIKey is BCEBEZVOWGDIRE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-13-3-4-14(9-16(13)23)19(12-30)27-22(31)17-6-5-15-11-24-20(10-18(15)26-17)28-21-7-8-25-29(21)2/h3-11,19,30H,12H2,1-2H3,(H,24,28)(H,27,31)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 121474049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).