3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide

C13H16Cl2N6O — CID 68718277

IUPAC3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2n2cncn2)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N6O/c1-7-10(14)11(15)12(19-7)13(22)20-8-2-3-16-4-9(8)21-6-17-5-18-21/h5-6,8-9,16,19H,2-4H2,1H3,(H,20,22)/t8-,9+/m1/s1
InChIKeyXZIOYONXOYJUGO-BDAKNGLRSA-N
MW343.22 g/mol
LogP1.55
Rot. Bonds3

About 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide

3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 68718277) has the molecular formula C13H16Cl2N6O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID68718277
Molecular FormulaC13H16Cl2N6O
Molecular Weight343.22 g/mol
Exact Mass342.08
IUPAC Name3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2n2cncn2)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N6O/c1-7-10(14)11(15)12(19-7)13(22)20-8-2-3-16-4-9(8)21-6-17-5-18-21/h5-6,8-9,16,19H,2-4H2,1H3,(H,20,22)/t8-,9+/m1/s1
InChIKeyXZIOYONXOYJUGO-BDAKNGLRSA-N
XLogP1.55
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(3S,4R)-3-aminopiperidin-4-yl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 141206054
N-(3-aminopiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 141206058
3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide
CID 70868860
3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 59864727
3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 66677287
4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 66707462
4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1,3-dicarboxylic acid
CID 159596743
3,4-dichloro-5-methyl-N-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 68582659
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59406848
N-(1-carbamoylsulfonylpiperidin-4-yl)-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 141277841
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
CID 86647386
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylpiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 46234132

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide (CID 68718277) is 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N[C@@H]2CCNC[C@@H]2n2cncn2)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is XZIOYONXOYJUGO-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H16Cl2N6O/c1-7-10(14)11(15)12(19-7)13(22)20-8-2-3-16-4-9(8)21-6-17-5-18-21/h5-6,8-9,16,19H,2-4H2,1H3,(H,20,22)/t8-,9+/m1/s1.
What are the key properties of 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 343.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-methyl-N-[(3S,4R)-3-(1,2,4-triazol-1-yl)piperidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 68718277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).