2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide

C21H21F3N6O2 — CID 151048017

IUPAC2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESNC(=O)C(c1ccc(N2CCCC2)nc1)c1cnn(Cc2ccc(OC(F)F)c(F)c2)n1
InChIInChI=1S/C21H21F3N6O2/c22-15-9-13(3-5-17(15)32-21(23)24)12-30-27-11-16(28-30)19(20(25)31)14-4-6-18(26-10-14)29-7-1-2-8-29/h3-6,9-11,19,21H,1-2,7-8,12H2,(H2,25,31)
InChIKeyMDMZBJZBAGBWGC-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.68
Rot. Bonds8

About 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide

2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (PubChem CID 151048017) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
PubChem CID151048017
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
SMILESNC(=O)C(c1ccc(N2CCCC2)nc1)c1cnn(Cc2ccc(OC(F)F)c(F)c2)n1
InChIInChI=1S/C21H21F3N6O2/c22-15-9-13(3-5-17(15)32-21(23)24)12-30-27-11-16(28-30)19(20(25)31)14-4-6-18(26-10-14)29-7-1-2-8-29/h3-6,9-11,19,21H,1-2,7-8,12H2,(H2,25,31)
InChIKeyMDMZBJZBAGBWGC-UHFFFAOYSA-N
XLogP2.68
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 150763087
2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(1-methylindazol-5-yl)acetamide
CID 150910088
2-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 151050971
2-(4-tert-butylphenyl)-N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]acetamide
CID 118962063
N-[2-[(4-cyano-3-fluorophenyl)methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 118962189
N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
CID 118962012
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55909347
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(difluoromethoxy)benzamide
CID 55749833
3-(difluoromethoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735183
(1S)-1-(6-piperidin-1-yl-3-pyridinyl)ethanamine
CID 79022376
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
2-amino-1-(6-piperidin-1-yl-3-pyridinyl)ethanol
CID 83890136

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The IUPAC name of 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide (CID 151048017) is 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The canonical SMILES for 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is NC(=O)C(c1ccc(N2CCCC2)nc1)c1cnn(Cc2ccc(OC(F)F)c(F)c2)n1.
What is the InChIKey of 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
The InChIKey is MDMZBJZBAGBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c22-15-9-13(3-5-17(15)32-21(23)24)12-30-27-11-16(28-30)19(20(25)31)14-4-6-18(26-10-14)29-7-1-2-8-29/h3-6,9-11,19,21H,1-2,7-8,12H2,(H2,25,31).
What are the key properties of 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide?
2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide has a molecular weight of 446.43 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]triazol-4-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 151048017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).