(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide

C21H26ClFN6O2 — CID 142882716

IUPAC(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC1(C)CCN[C@H]1C(=O)N1C[C@H](F)CC1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H26ClFN6O2/c1-21(2)5-6-25-18(21)20(31)28-10-15(23)8-17(28)19(30)26-9-13-7-14(22)3-4-16(13)29-12-24-11-27-29/h3-4,7,11-12,15,17-18,25H,5-6,8-10H2,1-2H3,(H,26,30)/t15-,17?,18+/m1/s1
InChIKeyDYYNLKUVSZRZSQ-IKJNGHJTSA-N
MW448.93 g/mol
LogP1.86
Rot. Bonds5

About (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide

(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 142882716) has the molecular formula C21H26ClFN6O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID142882716
Molecular FormulaC21H26ClFN6O2
Molecular Weight448.93 g/mol
Exact Mass448.18
IUPAC Name(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC1(C)CCN[C@H]1C(=O)N1C[C@H](F)CC1C(=O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H26ClFN6O2/c1-21(2)5-6-25-18(21)20(31)28-10-15(23)8-17(28)19(30)26-9-13-7-14(22)3-4-16(13)29-12-24-11-27-29/h3-4,7,11-12,15,17-18,25H,5-6,8-10H2,1-2H3,(H,26,30)/t15-,17?,18+/m1/s1
InChIKeyDYYNLKUVSZRZSQ-IKJNGHJTSA-N
XLogP1.86
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-fluoro-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 10003067
(1S,2S,5R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 25154149
2-[[(2S)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetic acid
CID 86763496
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
ethyl 2-[[(2R)-1-[(2S)-2-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]acetate
CID 86763383
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-(cyclopropylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764167
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-(pyridin-2-ylmethylamino)pentanoyl]pyrrolidine-2-carboxamide
CID 86763612
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-1-[(2R)-piperidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 142162747
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 86763949
(2S)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2S)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86763834
(2S)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3,3-dimethyl-N-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidine-2-carboxamide
CID 91075168
(4S)-4-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-2-cyclohexyl-2-hydroxyacetyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 90701296

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide (CID 142882716) is (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide is CC1(C)CCN[C@H]1C(=O)N1C[C@H](F)CC1C(=O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is DYYNLKUVSZRZSQ-IKJNGHJTSA-N. The full InChI is InChI=1S/C21H26ClFN6O2/c1-21(2)5-6-25-18(21)20(31)28-10-15(23)8-17(28)19(30)26-9-13-7-14(22)3-4-16(13)29-12-24-11-27-29/h3-4,7,11-12,15,17-18,25H,5-6,8-10H2,1-2H3,(H,26,30)/t15-,17?,18+/m1/s1.
What are the key properties of (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide?
(4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-1-[(2R)-3,3-dimethylpyrrolidine-2-carbonyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 142882716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).