1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

C36H38FN5O3 — CID 118627999

IUPAC1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(NC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc(C2CCN(C(=O)CC3CC3)CC2)c1F
InChIInChI=1S/C36H38FN5O3/c1-21-29(14-12-26(35(21)37)24-15-17-41(18-16-24)33(43)19-23-9-10-23)39-31-13-11-25-5-3-6-27(34(25)31)30-7-4-8-32(40-30)42-22(2)28(20-38-42)36(44)45/h3-8,12,14,20,23-24,31,39H,9-11,13,15-19H2,1-2H3,(H,44,45)
InChIKeyDHGAHHNCUJISSK-UHFFFAOYSA-N
MW607.73 g/mol
LogP6.99
Rot. Bonds8

About 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid

1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 118627999) has the molecular formula C36H38FN5O3 and a molecular weight of 607.73 g/mol. Its IUPAC name is 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID118627999
Molecular FormulaC36H38FN5O3
Molecular Weight607.73 g/mol
Exact Mass607.30
IUPAC Name1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(NC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc(C2CCN(C(=O)CC3CC3)CC2)c1F
InChIInChI=1S/C36H38FN5O3/c1-21-29(14-12-26(35(21)37)24-15-17-41(18-16-24)33(43)19-23-9-10-23)39-31-13-11-25-5-3-6-27(34(25)31)30-7-4-8-32(40-30)42-22(2)28(20-38-42)36(44)45/h3-8,12,14,20,23-24,31,39H,9-11,13,15-19H2,1-2H3,(H,44,45)
InChIKeyDHGAHHNCUJISSK-UHFFFAOYSA-N
XLogP6.99
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid (CID 118627999) is 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(NC2CCc3cccc(-c4cccc(-n5ncc(C(=O)O)c5C)n4)c32)ccc(C2CCN(C(=O)CC3CC3)CC2)c1F.
What is the InChIKey of 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is DHGAHHNCUJISSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3/c1-21-29(14-12-26(35(21)37)24-15-17-41(18-16-24)33(43)19-23-9-10-23)39-31-13-11-25-5-3-6-27(34(25)31)30-7-4-8-32(40-30)42-22(2)28(20-38-42)36(44)45/h3-8,12,14,20,23-24,31,39H,9-11,13,15-19H2,1-2H3,(H,44,45).
What are the key properties of 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid?
1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 607.73 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[4-[1-(2-cyclopropylacetyl)piperidin-4-yl]-3-fluoro-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 118627999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).