(2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

C25H25ClF2N6O2 — CID 166585431

IUPAC(2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)[C@H](C)c3cc(OC(F)F)ncc3Cl)C1)N2
InChIInChI=1S/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/t14-,25+/m1/s1
InChIKeyFJJKQCLMJRNCNE-PWECECGKSA-N
MW514.96 g/mol
LogP4.63
Rot. Bonds5

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

(2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 166585431) has the molecular formula C25H25ClF2N6O2 and a molecular weight of 514.96 g/mol. Its IUPAC name is (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID166585431
Molecular FormulaC25H25ClF2N6O2
Molecular Weight514.96 g/mol
Exact Mass514.17
IUPAC Name(2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)[C@H](C)c3cc(OC(F)F)ncc3Cl)C1)N2
InChIInChI=1S/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/t14-,25+/m1/s1
InChIKeyFJJKQCLMJRNCNE-PWECECGKSA-N
XLogP4.63
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[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-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one (CID 166585431) is (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[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-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is Cc1nc2c(cc1-c1ncccn1)CC[C@@]1(CCN(C(=O)[C@H](C)c3cc(OC(F)F)ncc3Cl)C1)N2.
What is the InChIKey of (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is FJJKQCLMJRNCNE-PWECECGKSA-N. The full InChI is InChI=1S/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/t14-,25+/m1/s1.
What are the key properties of (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one?
(2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 514.96 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 166585431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).