(4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one

C29H31ClFN7O3 — CID 171524337

IUPAC(4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCCc1c(NC2CN(C(=O)/C(N)=C/N)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN(c1ccc(CO)cn1)C2=O
InChIInChI=1S/C29H31ClFN7O3/c1-3-18-24-19(11-35-26(18)36-17-12-37(13-17)28(41)22(33)9-32)27(40)38(23-8-7-16(14-39)10-34-23)15-29(24,2)20-5-4-6-21(30)25(20)31/h4-11,17,39H,3,12-15,32-33H2,1-2H3,(H,35,36)/b22-9-/t29-/m1/s1
InChIKeyGKPTVVBIPZZDSB-UDJYNPRASA-N
MW580.06 g/mol
LogP2.67
Rot. Bonds7

About (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one

(4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171524337) has the molecular formula C29H31ClFN7O3 and a molecular weight of 580.06 g/mol. Its IUPAC name is (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171524337
Molecular FormulaC29H31ClFN7O3
Molecular Weight580.06 g/mol
Exact Mass579.22
IUPAC Name(4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCCc1c(NC2CN(C(=O)/C(N)=C/N)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN(c1ccc(CO)cn1)C2=O
InChIInChI=1S/C29H31ClFN7O3/c1-3-18-24-19(11-35-26(18)36-17-12-37(13-17)28(41)22(33)9-32)27(40)38(23-8-7-16(14-39)10-34-23)15-29(24,2)20-5-4-6-21(30)25(20)31/h4-11,17,39H,3,12-15,32-33H2,1-2H3,(H,35,36)/b22-9-/t29-/m1/s1
InChIKeyGKPTVVBIPZZDSB-UDJYNPRASA-N
XLogP2.67
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one with MolForge

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Related Compounds

3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-N-[5-(hydroxymethyl)-2-pyridinyl]propanamide
CID 24746495
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CID 58334721
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 59833334
6-[4-[6-(3-Chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 66839054
4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]-3-methyl-4H-pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 68302038
5-[4-(4-Acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid
CID 68650065
6-[[3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 123558385
6-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 129059556
N-[5-[(3-chloro-4-fluorophenyl)methyl]-2-pyridinyl]-6-(1-hydroxyethyl)pyridine-3-carboxamide
CID 139522073
6-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methanimidoylpyrrolidine-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 144231912
5-chloro-2-(difluoromethyl)-N-[4-[[1-[5-(hydroxymethyl)-2-pyridinyl]-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 166653179
6-chloro-2-(4,4-difluoropiperidin-1-yl)-8-[(1R)-1-[[3-(dihydroxymethyl)-2-pyridinyl]amino]ethyl]-3-methylquinazolin-4-one
CID 168202976

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one (CID 171524337) is (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one is CCc1c(NC2CN(C(=O)/C(N)=C/N)C2)ncc2c1[C@@](C)(c1cccc(Cl)c1F)CN(c1ccc(CO)cn1)C2=O.
What is the InChIKey of (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is GKPTVVBIPZZDSB-UDJYNPRASA-N. The full InChI is InChI=1S/C29H31ClFN7O3/c1-3-18-24-19(11-35-26(18)36-17-12-37(13-17)28(41)22(33)9-32)27(40)38(23-8-7-16(14-39)10-34-23)15-29(24,2)20-5-4-6-21(30)25(20)31/h4-11,17,39H,3,12-15,32-33H2,1-2H3,(H,35,36)/b22-9-/t29-/m1/s1.
What are the key properties of (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one?
(4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 580.06 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(Z)-2,3-diaminoprop-2-enoyl]azetidin-3-yl]amino]-5-ethyl-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).