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

C21H18ClFN6O2 — CID 73291797

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
SMILESCn1nccc1Nc1cc2nc(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)ccc2cn1
InChIInChI=1S/C21H18ClFN6O2/c1-29-20(6-7-25-29)28-19-9-17-13(10-24-19)3-5-16(26-17)21(31)27-18(11-30)12-2-4-14(22)15(23)8-12/h2-10,18,30H,11H2,1H3,(H,24,28)(H,27,31)/t18-/m1/s1
InChIKeyVKEHHFHLZFTOGI-GOSISDBHSA-N
MW440.87 g/mol
LogP3.36
Rot. Bonds6

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

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide (PubChem CID 73291797) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
PubChem CID73291797
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide
SMILESCn1nccc1Nc1cc2nc(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)ccc2cn1
InChIInChI=1S/C21H18ClFN6O2/c1-29-20(6-7-25-29)28-19-9-17-13(10-24-19)3-5-16(26-17)21(31)27-18(11-30)12-2-4-14(22)15(23)8-12/h2-10,18,30H,11H2,1H3,(H,24,28)(H,27,31)/t18-/m1/s1
InChIKeyVKEHHFHLZFTOGI-GOSISDBHSA-N
XLogP3.36
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
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1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-ethyl-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one
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1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]pyridin-2-one
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4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045570

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide (CID 73291797) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide is Cn1nccc1Nc1cc2nc(C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)ccc2cn1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
The InChIKey is VKEHHFHLZFTOGI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-29-20(6-7-25-29)28-19-9-17-13(10-24-19)3-5-16(26-17)21(31)27-18(11-30)12-2-4-14(22)15(23)8-12/h2-10,18,30H,11H2,1H3,(H,24,28)(H,27,31)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide has a molecular weight of 440.87 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-7-[(2-methylpyrazol-3-yl)amino]-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 73291797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).