4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide

C22H20Cl2FN5O2 — CID 145044251

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(NC2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C22H20Cl2FN5O2/c23-15-2-3-16(24)20(25)19(15)21(31)12-9-17(27-10-12)22(32)30-14-1-4-18(28-11-14)29-13-5-7-26-8-6-13/h1-4,9-11,13,26-27H,5-8H2,(H,28,29)(H,30,32)
InChIKeyIELUKJNLNIYNGC-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.50
Rot. Bonds6

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 145044251) has the molecular formula C22H20Cl2FN5O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID145044251
Molecular FormulaC22H20Cl2FN5O2
Molecular Weight476.34 g/mol
Exact Mass475.10
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(NC2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C22H20Cl2FN5O2/c23-15-2-3-16(24)20(25)19(15)21(31)12-9-17(27-10-12)22(32)30-14-1-4-18(28-11-14)29-13-5-7-26-8-6-13/h1-4,9-11,13,26-27H,5-8H2,(H,28,29)(H,30,32)
InChIKeyIELUKJNLNIYNGC-UHFFFAOYSA-N
XLogP4.50
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 134610530
4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610650
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylimidazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610379
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572
4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610371
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118959050
1-[4-(6-chloro-2-fluoro-3-methylbenzoyl)-1H-pyrrol-2-yl]-2-[2-(piperidin-4-ylmethyl)pyrimidin-5-yl]ethanone
CID 149118894
4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 134610622
N-[5-(cyclopentylamino)-2-pyridinyl]-4-fluorobenzamide
CID 113024447
N-[6-(cyclopropylamino)-3-pyridinyl]-3-methylbenzamide
CID 115268637

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide (CID 145044251) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(NC2CCNCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IELUKJNLNIYNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O2/c23-15-2-3-16(24)20(25)19(15)21(31)12-9-17(27-10-12)22(32)30-14-1-4-18(28-11-14)29-13-5-7-26-8-6-13/h1-4,9-11,13,26-27H,5-8H2,(H,28,29)(H,30,32).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 476.34 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 145044251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).