(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide

C19H23N5O2 — CID 91911184

IUPAC(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C19H23N5O2/c1-12-21-16(23-22-12)14-10-24(11-15(14)17(25)20-2)18(26)19(8-9-19)13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3,(H,20,25)(H,21,22,23)/t14-,15-/m1/s1
InChIKeyFVOSVASFEROANR-HUUCEWRRSA-N
MW353.43 g/mol
LogP1.13
Rot. Bonds4

About (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide

(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide (PubChem CID 91911184) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide
PubChem CID91911184
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C19H23N5O2/c1-12-21-16(23-22-12)14-10-24(11-15(14)17(25)20-2)18(26)19(8-9-19)13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3,(H,20,25)(H,21,22,23)/t14-,15-/m1/s1
InChIKeyFVOSVASFEROANR-HUUCEWRRSA-N
XLogP1.13
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide (CID 91911184) is (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)C2(c3ccccc3)CC2)C[C@H]1c1n[nH]c(C)n1.
What is the InChIKey of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide?
The InChIKey is FVOSVASFEROANR-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-21-16(23-22-12)14-10-24(11-15(14)17(25)20-2)18(26)19(8-9-19)13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3,(H,20,25)(H,21,22,23)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).