2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

C25H26ClFN6O3 — CID 175726882

IUPAC2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cnc(CC2CC23CC(C(N)=O)CCN3C(=O)c2cc(-c3cc(C)ncc3F)n[nH]2)c(Cl)c1
InChIInChI=1S/C25H26ClFN6O3/c1-13-5-17(19(27)12-29-13)20-8-22(32-31-20)24(35)33-4-3-14(23(28)34)9-25(33)10-15(25)6-21-18(26)7-16(36-2)11-30-21/h5,7-8,11-12,14-15H,3-4,6,9-10H2,1-2H3,(H2,28,34)(H,31,32)
InChIKeyGDEYKCZLZQRRLB-UHFFFAOYSA-N
MW512.97 g/mol
LogP3.32
Rot. Bonds6

About 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide

2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (PubChem CID 175726882) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
PubChem CID175726882
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide
SMILESCOc1cnc(CC2CC23CC(C(N)=O)CCN3C(=O)c2cc(-c3cc(C)ncc3F)n[nH]2)c(Cl)c1
InChIInChI=1S/C25H26ClFN6O3/c1-13-5-17(19(27)12-29-13)20-8-22(32-31-20)24(35)33-4-3-14(23(28)34)9-25(33)10-15(25)6-21-18(26)7-16(36-2)11-30-21/h5,7-8,11-12,14-15H,3-4,6,9-10H2,1-2H3,(H2,28,34)(H,31,32)
InChIKeyGDEYKCZLZQRRLB-UHFFFAOYSA-N
XLogP3.32
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide (CID 175726882) is 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is COc1cnc(CC2CC23CC(C(N)=O)CCN3C(=O)c2cc(-c3cc(C)ncc3F)n[nH]2)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is GDEYKCZLZQRRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-13-5-17(19(27)12-29-13)20-8-22(32-31-20)24(35)33-4-3-14(23(28)34)9-25(33)10-15(25)6-21-18(26)7-16(36-2)11-30-21/h5,7-8,11-12,14-15H,3-4,6,9-10H2,1-2H3,(H2,28,34)(H,31,32).
What are the key properties of 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide?
2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 512.97 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methoxy-2-pyridinyl)methyl]-4-[3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carbonyl]-4-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 175726882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).