(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one

C23H20ClF2N5O — CID 171524302

IUPAC(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2ccccn2)C(=O)c2cnc(NC3CNC3)c(F)c21
InChIInChI=1S/C23H20ClF2N5O/c1-23(15-5-4-6-16(24)19(15)25)12-31(17-7-2-3-8-28-17)22(32)14-11-29-21(20(26)18(14)23)30-13-9-27-10-13/h2-8,11,13,27H,9-10,12H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyJBNKYWQTBKHSGO-HSZRJFAPSA-N
MW455.90 g/mol
LogP3.76
Rot. Bonds4

About (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one

(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one (PubChem CID 171524302) has the molecular formula C23H20ClF2N5O and a molecular weight of 455.90 g/mol. Its IUPAC name is (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one
PubChem CID171524302
Molecular FormulaC23H20ClF2N5O
Molecular Weight455.90 g/mol
Exact Mass455.13
IUPAC Name(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2ccccn2)C(=O)c2cnc(NC3CNC3)c(F)c21
InChIInChI=1S/C23H20ClF2N5O/c1-23(15-5-4-6-16(24)19(15)25)12-31(17-7-2-3-8-28-17)22(32)14-11-29-21(20(26)18(14)23)30-13-9-27-10-13/h2-8,11,13,27H,9-10,12H2,1H3,(H,29,30)/t23-/m1/s1
InChIKeyJBNKYWQTBKHSGO-HSZRJFAPSA-N
XLogP3.76
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 470751
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46871638
(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
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(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 44592137
3-Pyridinecarboxamide, 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methyl-
CID 11855958
N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
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N-butyl-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)nicotinamide
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{1-[(5-Chloro-2-trifluoromethyl)benzyl]-1,2,3,4-tetrahydro-pyrido[2,3-b]pyrazin-7-yl}piperidin-1-yl-methanone
CID 46906792
(S)-5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-(3,4-difluorophenyl)nicotinamide
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(S)-5-chloro-6-(4-(1-(2-chloro-4-fluorobenzyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-methylnicotinamide
CID 53318513
(S)-5-chloro-6-(4-(1-(4-chlorobenzoyl)piperidin-4-yl)-3-methylpiperazin-1-yl)-N-methylnicotinamide
CID 53318514
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CID 53318560

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one (CID 171524302) is (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one is C[C@]1(c2cccc(Cl)c2F)CN(c2ccccn2)C(=O)c2cnc(NC3CNC3)c(F)c21.
What is the InChIKey of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one?
The InChIKey is JBNKYWQTBKHSGO-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20ClF2N5O/c1-23(15-5-4-6-16(24)19(15)25)12-31(17-7-2-3-8-28-17)22(32)14-11-29-21(20(26)18(14)23)30-13-9-27-10-13/h2-8,11,13,27H,9-10,12H2,1H3,(H,29,30)/t23-/m1/s1.
What are the key properties of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one?
(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one has a molecular weight of 455.90 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).