3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H27F3N8O — CID 53465166

IUPAC3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CC[C@H](N(C)C)C3)c2)nn1
InChIInChI=1S/C27H27F3N8O/c1-17-4-5-18(26(39)33-25-12-20(6-8-32-25)27(28,29)30)11-24(17)38-16-23(34-35-38)19-10-22(14-31-13-19)37-9-7-21(15-37)36(2)3/h4-6,8,10-14,16,21H,7,9,15H2,1-3H3,(H,32,33,39)/t21-/m0/s1
InChIKeyHDMBORCMWKIQAY-NRFANRHFSA-N
MW536.56 g/mol
LogP4.44
Rot. Bonds6

About 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 53465166) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID53465166
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CC[C@H](N(C)C)C3)c2)nn1
InChIInChI=1S/C27H27F3N8O/c1-17-4-5-18(26(39)33-25-12-20(6-8-32-25)27(28,29)30)11-24(17)38-16-23(34-35-38)19-10-22(14-31-13-19)37-9-7-21(15-37)36(2)3/h4-6,8,10-14,16,21H,7,9,15H2,1-3H3,(H,32,33,39)/t21-/m0/s1
InChIKeyHDMBORCMWKIQAY-NRFANRHFSA-N
XLogP4.44
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 53465166) is 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CC[C@H](N(C)C)C3)c2)nn1.
What is the InChIKey of 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HDMBORCMWKIQAY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-17-4-5-18(26(39)33-25-12-20(6-8-32-25)27(28,29)30)11-24(17)38-16-23(34-35-38)19-10-22(14-31-13-19)37-9-7-21(15-37)36(2)3/h4-6,8,10-14,16,21H,7,9,15H2,1-3H3,(H,32,33,39)/t21-/m0/s1.
What are the key properties of 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 536.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 53465166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).