4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

C21H20Cl2FN5O2 — CID 134610693

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(n2cc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C21H20Cl2FN5O2/c1-28-6-4-14(5-7-28)29-11-13(10-26-29)27-21(31)17-8-12(9-25-17)20(30)18-15(22)2-3-16(23)19(18)24/h2-3,8-11,14,25H,4-7H2,1H3,(H,27,31)
InChIKeyKSNJIDXAMSWKBR-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.41
Rot. Bonds5

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610693) has the molecular formula C21H20Cl2FN5O2 and a molecular weight of 464.33 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610693
Molecular FormulaC21H20Cl2FN5O2
Molecular Weight464.33 g/mol
Exact Mass463.10
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(n2cc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C21H20Cl2FN5O2/c1-28-6-4-14(5-7-28)29-11-13(10-26-29)27-21(31)17-8-12(9-25-17)20(30)18-15(22)2-3-16(23)19(18)24/h2-3,8-11,14,25H,4-7H2,1H3,(H,27,31)
InChIKeyKSNJIDXAMSWKBR-UHFFFAOYSA-N
XLogP4.41
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.41
H-Bond Donors ≤ 52
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-ethyl-N-methyl-1H-pyrrole-2-carboxamide
CID 135523935
US9586948, Example 29
CID 117873092
US9586948, Example 31
CID 117873210
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-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610367
4-(3,6-dichloro-2-fluorobenzoyl)-N-(2-piperazin-1-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610412
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610428
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 134610530

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 134610693) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is CN1CCC(n2cc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is KSNJIDXAMSWKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O2/c1-28-6-4-14(5-7-28)29-11-13(10-26-29)27-21(31)17-8-12(9-25-17)20(30)18-15(22)2-3-16(23)19(18)24/h2-3,8-11,14,25H,4-7H2,1H3,(H,27,31).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 464.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).