4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid

C25H26ClF2N5O2 — CID 164812550

IUPAC4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)C4(CC4)C3)n2)n[nH]1
InChIInChI=1S/C25H26ClF2N5O2/c1-15-11-21(32-31-15)30-20-6-5-18(27)19(29-20)12-24(23(34)35)9-10-33(25(14-24)7-8-25)13-16-3-2-4-17(26)22(16)28/h2-6,11H,7-10,12-14H2,1H3,(H,34,35)(H2,29,30,31,32)
InChIKeyGXHWSVYTJFMLFR-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.23
Rot. Bonds7

About 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid

4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 164812550) has the molecular formula C25H26ClF2N5O2 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID164812550
Molecular FormulaC25H26ClF2N5O2
Molecular Weight501.97 g/mol
Exact Mass501.17
IUPAC Name4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)C4(CC4)C3)n2)n[nH]1
InChIInChI=1S/C25H26ClF2N5O2/c1-15-11-21(32-31-15)30-20-6-5-18(27)19(29-20)12-24(23(34)35)9-10-33(25(14-24)7-8-25)13-16-3-2-4-17(26)22(16)28/h2-6,11H,7-10,12-14H2,1H3,(H,34,35)(H2,29,30,31,32)
InChIKeyGXHWSVYTJFMLFR-UHFFFAOYSA-N
XLogP5.23
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid (CID 164812550) is 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid is Cc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)C4(CC4)C3)n2)n[nH]1.
What is the InChIKey of 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is GXHWSVYTJFMLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2/c1-15-11-21(32-31-15)30-20-6-5-18(27)19(29-20)12-24(23(34)35)9-10-33(25(14-24)7-8-25)13-16-3-2-4-17(26)22(16)28/h2-6,11H,7-10,12-14H2,1H3,(H,34,35)(H2,29,30,31,32).
What are the key properties of 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid?
4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 501.97 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-fluorophenyl)methyl]-7-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-4-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 164812550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).