4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide

C20H18Cl2FN5O2 — CID 134610638

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(C2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C20H18Cl2FN5O2/c21-14-1-2-15(22)18(23)17(14)19(29)11-7-16(25-8-11)20(30)27-12-9-26-28(10-12)13-3-5-24-6-4-13/h1-2,7-10,13,24-25H,3-6H2,(H,27,30)
InChIKeyKXKUHKCYNREALC-UHFFFAOYSA-N
MW450.30 g/mol
LogP4.06
Rot. Bonds5

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 134610638) has the molecular formula C20H18Cl2FN5O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID134610638
Molecular FormulaC20H18Cl2FN5O2
Molecular Weight450.30 g/mol
Exact Mass449.08
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(C2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C20H18Cl2FN5O2/c21-14-1-2-15(22)18(23)17(14)19(29)11-7-16(25-8-11)20(30)27-12-9-26-28(10-12)13-3-5-24-6-4-13/h1-2,7-10,13,24-25H,3-6H2,(H,27,30)
InChIKeyKXKUHKCYNREALC-UHFFFAOYSA-N
XLogP4.06
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Erk5-IN-4
CID 118959090
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-(2-(pyridin-3-yl)-ethyl)-1H-pyrrole-2-carboxamide
CID 135523940
N-((S)-Carbamoyl(phenyl)methyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135523947
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 135523957
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135529466
US9586948, Example 29
CID 117873092
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958989
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 118959029
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118959064
4-(2-chloro-6-fluorobenzoyl)-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 118959089
4-(2-chloro-6-fluorobenzoyl)-N-pyrimidin-5-yl-1H-pyrrole-2-carboxamide
CID 118959146

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide (CID 134610638) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide is O=C(Nc1cnn(C2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is KXKUHKCYNREALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN5O2/c21-14-1-2-15(22)18(23)17(14)19(29)11-7-16(25-8-11)20(30)27-12-9-26-28(10-12)13-3-5-24-6-4-13/h1-2,7-10,13,24-25H,3-6H2,(H,27,30).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 450.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).