(2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

C25H28ClF2N7O2 — CID 166585402

IUPAC(2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nc(C(F)F)n(C)n5)c(C)nc4N3)C2)c(Cl)cn1
InChIInChI=1S/C25H28ClF2N7O2/c1-13(16-10-19(37-4)29-11-18(16)26)24(36)35-8-7-25(12-35)6-5-15-9-17(14(2)30-21(15)32-25)22-31-23(20(27)28)34(3)33-22/h9-11,13,20H,5-8,12H2,1-4H3,(H,30,32)/t13-,25+/m1/s1
InChIKeySJZUGUSUFWZXCJ-SHZVTRLKSA-N
MW532.00 g/mol
LogP4.31
Rot. Bonds5

About (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

(2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 166585402) has the molecular formula C25H28ClF2N7O2 and a molecular weight of 532.00 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID166585402
Molecular FormulaC25H28ClF2N7O2
Molecular Weight532.00 g/mol
Exact Mass531.20
IUPAC Name(2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nc(C(F)F)n(C)n5)c(C)nc4N3)C2)c(Cl)cn1
InChIInChI=1S/C25H28ClF2N7O2/c1-13(16-10-19(37-4)29-11-18(16)26)24(36)35-8-7-25(12-35)6-5-15-9-17(14(2)30-21(15)32-25)22-31-23(20(27)28)34(3)33-22/h9-11,13,20H,5-8,12H2,1-4H3,(H,30,32)/t13-,25+/m1/s1
InChIKeySJZUGUSUFWZXCJ-SHZVTRLKSA-N
XLogP4.31
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (CID 166585402) is (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nc(C(F)F)n(C)n5)c(C)nc4N3)C2)c(Cl)cn1.
What is the InChIKey of (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is SJZUGUSUFWZXCJ-SHZVTRLKSA-N. The full InChI is InChI=1S/C25H28ClF2N7O2/c1-13(16-10-19(37-4)29-11-18(16)26)24(36)35-8-7-25(12-35)6-5-15-9-17(14(2)30-21(15)32-25)22-31-23(20(27)28)34(3)33-22/h9-11,13,20H,5-8,12H2,1-4H3,(H,30,32)/t13-,25+/m1/s1.
What are the key properties of (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
(2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 532.00 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-chloro-2-methoxy-4-pyridinyl)-1-[(2S)-6-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 166585402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).