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

C24H24Cl2FN5O2 — CID 134610530

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(N(C)c2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34)
InChIKeyLWNUSKPVZMKRBD-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.87
Rot. Bonds6

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

4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 134610530) has the molecular formula C24H24Cl2FN5O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID134610530
Molecular FormulaC24H24Cl2FN5O2
Molecular Weight504.39 g/mol
Exact Mass503.13
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCN1CCC(N(C)c2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIInChI=1S/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34)
InChIKeyLWNUSKPVZMKRBD-UHFFFAOYSA-N
XLogP4.87
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.87
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

4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 145044251
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
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-(2-methylsulfonylethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118959050
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-fluorobenzamide
CID 113013680
4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610371
3-[[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]amino]propane-1-sulfinate
CID 134610572
4-(6-chloro-2-fluoro-3-methylbenzoyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrrole-2-carboxamide
CID 135130834
2-chloro-6-fluoro-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 66939187
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-5-[methyl-(1-methylpiperidin-4-yl)amino]pyrazine-2-carboxamide
CID 166507495
5-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxylic acid
CID 114919110

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide (CID 134610530) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide is CN1CCC(N(C)c2ccc(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-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LWNUSKPVZMKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2/c1-31-9-7-16(8-10-31)32(2)20-6-3-15(13-29-20)30-24(34)19-11-14(12-28-19)23(33)21-17(25)4-5-18(26)22(21)27/h3-6,11-13,16,28H,7-10H2,1-2H3,(H,30,34).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 504.39 g/mol, XLogP of 4.87, 6 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-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).