N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide

C19H16ClN7O — CID 71657481

IUPACN-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(-c3ncn[nH]3)n(-c3ncccc3Cl)c2)c(C)cn1
InChIInChI=1S/C19H16ClN7O/c1-11-8-22-17(25-12(2)28)7-14(11)13-6-16(18-23-10-24-26-18)27(9-13)19-15(20)4-3-5-21-19/h3-10H,1-2H3,(H,22,25,28)(H,23,24,26)
InChIKeyQSXUISKFAREFOS-UHFFFAOYSA-N
MW393.84 g/mol
LogP3.64
Rot. Bonds4

About N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide

N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide (PubChem CID 71657481) has the molecular formula C19H16ClN7O and a molecular weight of 393.84 g/mol. Its IUPAC name is N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide
PubChem CID71657481
Molecular FormulaC19H16ClN7O
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC NameN-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(-c3ncn[nH]3)n(-c3ncccc3Cl)c2)c(C)cn1
InChIInChI=1S/C19H16ClN7O/c1-11-8-22-17(25-12(2)28)7-14(11)13-6-16(18-23-10-24-26-18)27(9-13)19-15(20)4-3-5-21-19/h3-10H,1-2H3,(H,22,25,28)(H,23,24,26)
InChIKeyQSXUISKFAREFOS-UHFFFAOYSA-N
XLogP3.64
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide (CID 71657481) is N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cc(-c3ncn[nH]3)n(-c3ncccc3Cl)c2)c(C)cn1.
What is the InChIKey of N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide?
The InChIKey is QSXUISKFAREFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O/c1-11-8-22-17(25-12(2)28)7-14(11)13-6-16(18-23-10-24-26-18)27(9-13)19-15(20)4-3-5-21-19/h3-10H,1-2H3,(H,22,25,28)(H,23,24,26).
What are the key properties of N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide?
N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide has a molecular weight of 393.84 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-chloro-2-pyridinyl)-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-5-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 71657481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).