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

C25H31N7O3 — CID 166798980

IUPACN-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide
SMILESCCC(=O)c1cnc(NC(=O)CCN2CCCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H31N7O3/c1-4-21(33)18-15-26-22(29-23(34)10-13-32-11-5-6-12-32)14-20(18)28-19-9-7-8-17(24(19)35-3)25-27-16-31(2)30-25/h7-9,14-16H,4-6,10-13H2,1-3H3,(H2,26,28,29,34)
InChIKeyGDSNEFNTURLUDW-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.65
Rot. Bonds10

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

N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 166798980) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID166798980
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC NameN-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide
SMILESCCC(=O)c1cnc(NC(=O)CCN2CCCC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C25H31N7O3/c1-4-21(33)18-15-26-22(29-23(34)10-13-32-11-5-6-12-32)14-20(18)28-19-9-7-8-17(24(19)35-3)25-27-16-31(2)30-25/h7-9,14-16H,4-6,10-13H2,1-3H3,(H2,26,28,29,34)
InChIKeyGDSNEFNTURLUDW-UHFFFAOYSA-N
XLogP3.65
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166492567
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166798884
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(piperidin-1-ylmethyl)-2-pyridinyl]amino]-3-pyridinyl]propan-1-one
CID 166799197
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[6-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]amino]-3-pyridinyl]propan-1-one
CID 166799081
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-2-(1-methylazetidin-3-yl)acetamide
CID 166798983
2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 162355155
6-[3-(4-methoxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 170739286
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[[3-(pyrrolidin-1-ylmethyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridinyl]propan-1-one
CID 166799210
cis-(1R,2R)-2-formyl-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 170209250
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739182
1-[6-[[1-(cyclobutylmethyl)pyrazol-3-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
CID 170206594
6-(hexanoylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridine-3-carboxamide
CID 170739317

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]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide (CID 166798980) is N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide is CCC(=O)c1cnc(NC(=O)CCN2CCCC2)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]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is GDSNEFNTURLUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-4-21(33)18-15-26-22(29-23(34)10-13-32-11-5-6-12-32)14-20(18)28-19-9-7-8-17(24(19)35-3)25-27-16-31(2)30-25/h7-9,14-16H,4-6,10-13H2,1-3H3,(H2,26,28,29,34).
What are the key properties of N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide?
N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 477.57 g/mol, XLogP of 3.65, 10 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]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 166798980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).