4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid

C20H20ClFN4O3 — CID 177170580

IUPAC4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(C3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
InChIInChI=1S/C20H20ClFN4O3/c21-15-9-13(18(22)19-14(15)10-16(24-19)20(28)29)12-3-1-6-25(11-12)17(27)4-8-26-7-2-5-23-26/h2,5,7,9-10,12,24H,1,3-4,6,8,11H2,(H,28,29)
InChIKeyDWNGTHCOOOBDKK-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.65
Rot. Bonds5

About 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid

4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid (PubChem CID 177170580) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid
PubChem CID177170580
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Cl)cc(C3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
InChIInChI=1S/C20H20ClFN4O3/c21-15-9-13(18(22)19-14(15)10-16(24-19)20(28)29)12-3-1-6-25(11-12)17(27)4-8-26-7-2-5-23-26/h2,5,7,9-10,12,24H,1,3-4,6,8,11H2,(H,28,29)
InChIKeyDWNGTHCOOOBDKK-UHFFFAOYSA-N
XLogP3.65
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
CID 177171027
1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 176931731
4-chloro-7-fluoro-1H-indole-2-carboxylic acid;1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 177170280
7-fluoro-N-methyl-4-propan-2-yl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
CID 176931616
4-[4-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
CID 176931981
N-cyclopropyl-7-ethyl-4-fluoro-N-methyl-5-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
CID 176931722
1-[3-[2-(azetidine-1-carbonyl)-4-ethyl-7-fluoro-1H-indol-6-yl]piperidin-1-yl]-3-(1,5-dihydropyrazol-2-yl)propan-1-one
CID 176932415
4-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperazin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
CID 176932201
4-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
CID 176932510
4-[2-cyclopropyl-4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]-3-fluorophenyl]-7-fluoro-N,N-dimethyl-6-[(3R)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxamide
CID 176931713
1-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 95557612
5-[(3S)-1-(4-pyrazol-1-ylbutanoyl)piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 96514090

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid (CID 177170580) is 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Cl)cc(C3CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.
What is the InChIKey of 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid?
The InChIKey is DWNGTHCOOOBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-15-9-13(18(22)19-14(15)10-16(24-19)20(28)29)12-3-1-6-25(11-12)17(27)4-8-26-7-2-5-23-26/h2,5,7,9-10,12,24H,1,3-4,6,8,11H2,(H,28,29).
What are the key properties of 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid?
4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid has a molecular weight of 418.86 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-6-[1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 177170580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).