(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one

C28H27ClF3N7O3 — CID 171608603

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIInChI=1S/C28H27ClF3N7O3/c1-28(18-4-3-5-19(29)22(18)31)13-39(25-20(30)11-36(2)35-25)26(40)17-7-33-24(23(32)21(17)28)34-14-8-37(9-14)27(41)38-10-16-6-15(38)12-42-16/h3-5,7,11,14-16H,6,8-10,12-13H2,1-2H3,(H,33,34)/t15-,16-,28+/m0/s1
InChIKeyMPNHVOHBWBRGSX-KPOHSRMJSA-N
MW602.02 g/mol
LogP3.54
Rot. Bonds4

About (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (PubChem CID 171608603) has the molecular formula C28H27ClF3N7O3 and a molecular weight of 602.02 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
PubChem CID171608603
Molecular FormulaC28H27ClF3N7O3
Molecular Weight602.02 g/mol
Exact Mass601.18
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIInChI=1S/C28H27ClF3N7O3/c1-28(18-4-3-5-19(29)22(18)31)13-39(25-20(30)11-36(2)35-25)26(40)17-7-33-24(23(32)21(17)28)34-14-8-37(9-14)27(41)38-10-16-6-15(38)12-42-16/h3-5,7,11,14-16H,6,8-10,12-13H2,1-2H3,(H,33,34)/t15-,16-,28+/m0/s1
InChIKeyMPNHVOHBWBRGSX-KPOHSRMJSA-N
XLogP3.54
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.02
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one with MolForge

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Related Compounds

example 2 [WO2024084390]
CID 171524444
4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 171524284
(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-[(2S)-2-cyclopropyl-2-hydroxypropanoyl]azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 171608584
4-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178294885
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-(1-methyl-2-oxopiperidin-3-yl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178295718
8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one
CID 178297423
4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(3S)-2-oxopiperidin-3-yl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178302657
(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-(5,5-difluoropiperidine-2-carbonyl)azetidin-3-yl]amino]-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 178307985
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178314579
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-(4,4,4-trifluoro-2-hydroxybutanoyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
CID 178317174
3-chloro-N-[(1S)-1-[2-[5-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 156742174
(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524263

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (CID 171608603) is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The InChIKey is MPNHVOHBWBRGSX-KPOHSRMJSA-N. The full InChI is InChI=1S/C28H27ClF3N7O3/c1-28(18-4-3-5-19(29)22(18)31)13-39(25-20(30)11-36(2)35-25)26(40)17-7-33-24(23(32)21(17)28)34-14-8-37(9-14)27(41)38-10-16-6-15(38)12-42-16/h3-5,7,11,14-16H,6,8-10,12-13H2,1-2H3,(H,33,34)/t15-,16-,28+/m0/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one has a molecular weight of 602.02 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171608603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).