(2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one

C27H30FN5O2S — CID 166585390

IUPAC(2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5csc(C6CC6)n5)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C27H30FN5O2S/c1-15(19-11-23(35-3)29-12-21(19)28)26(34)33-9-8-27(14-33)7-6-18-10-20(16(2)30-24(18)32-27)22-13-36-25(31-22)17-4-5-17/h10-13,15,17H,4-9,14H2,1-3H3,(H,30,32)/t15-,27+/m1/s1
InChIKeyYGUFQIDGIZEVCR-RXAIFQJESA-N
MW507.64 g/mol
LogP5.07
Rot. Bonds5

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

(2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one (PubChem CID 166585390) has the molecular formula C27H30FN5O2S and a molecular weight of 507.64 g/mol. Its IUPAC name is (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
PubChem CID166585390
Molecular FormulaC27H30FN5O2S
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC Name(2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one
SMILESCOc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5csc(C6CC6)n5)c(C)nc4N3)C2)c(F)cn1
InChIInChI=1S/C27H30FN5O2S/c1-15(19-11-23(35-3)29-12-21(19)28)26(34)33-9-8-27(14-33)7-6-18-10-20(16(2)30-24(18)32-27)22-13-36-25(31-22)17-4-5-17/h10-13,15,17H,4-9,14H2,1-3H3,(H,30,32)/t15-,27+/m1/s1
InChIKeyYGUFQIDGIZEVCR-RXAIFQJESA-N
XLogP5.07
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The IUPAC name of (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one (CID 166585390) is (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one is COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5csc(C6CC6)n5)c(C)nc4N3)C2)c(F)cn1.
What is the InChIKey of (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
The InChIKey is YGUFQIDGIZEVCR-RXAIFQJESA-N. The full InChI is InChI=1S/C27H30FN5O2S/c1-15(19-11-23(35-3)29-12-21(19)28)26(34)33-9-8-27(14-33)7-6-18-10-20(16(2)30-24(18)32-27)22-13-36-25(31-22)17-4-5-17/h10-13,15,17H,4-9,14H2,1-3H3,(H,30,32)/t15-,27+/m1/s1.
What are the key properties of (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one?
(2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one has a molecular weight of 507.64 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-6-(2-cyclopropyl-1,3-thiazol-4-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)propan-1-one is sourced from PubChem (CID 166585390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).