N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide

C26H33N7O3 — CID 166799103

IUPACN-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide
SMILESCCC(=O)c1cnc(NC(=O)CCCN2CCCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H33N7O3/c1-4-22(34)19-16-27-23(30-24(35)11-8-14-33-12-5-6-13-33)15-21(19)29-20-10-7-9-18(25(20)36-3)26-28-17-32(2)31-26/h7,9-10,15-17H,4-6,8,11-14H2,1-3H3,(H2,27,29,30,35)
InChIKeyWJHKNPKUDUAYOQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.04
Rot. Bonds11

About N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide

N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 166799103) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide
PubChem CID166799103
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC NameN-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide
SMILESCCC(=O)c1cnc(NC(=O)CCCN2CCCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C26H33N7O3/c1-4-22(34)19-16-27-23(30-24(35)11-8-14-33-12-5-6-13-33)15-21(19)29-20-10-7-9-18(25(20)36-3)26-28-17-32(2)31-26/h7,9-10,15-17H,4-6,8,11-14H2,1-3H3,(H2,27,29,30,35)
InChIKeyWJHKNPKUDUAYOQ-UHFFFAOYSA-N
XLogP4.04
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide (CID 166799103) is N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide is CCC(=O)c1cnc(NC(=O)CCCN2CCCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is WJHKNPKUDUAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-4-22(34)19-16-27-23(30-24(35)11-8-14-33-12-5-6-13-33)15-21(19)29-20-10-7-9-18(25(20)36-3)26-28-17-32(2)31-26/h7,9-10,15-17H,4-6,8,11-14H2,1-3H3,(H2,27,29,30,35).
What are the key properties of N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide?
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 491.60 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 166799103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).