[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid

C26H26F3N7O3 — CID 70984125

IUPAC[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)NC(=O)c1ccc2ccc(-c3nnc4ccc(C(N5CC[C@H](NC(=O)O)C5)C(F)(F)F)cn34)nc2c1
InChIInChI=1S/C26H26F3N7O3/c1-14(2)30-24(37)16-4-3-15-5-7-19(32-20(15)11-16)23-34-33-21-8-6-17(12-36(21)23)22(26(27,28)29)35-10-9-18(13-35)31-25(38)39/h3-8,11-12,14,18,22,31H,9-10,13H2,1-2H3,(H,30,37)(H,38,39)/t18-,22?/m0/s1
InChIKeyVOEWUUVCHXLQOO-HXBUSHRASA-N
MW541.53 g/mol
LogP4.03
Rot. Bonds6

About [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid

[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 70984125) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID70984125
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)NC(=O)c1ccc2ccc(-c3nnc4ccc(C(N5CC[C@H](NC(=O)O)C5)C(F)(F)F)cn34)nc2c1
InChIInChI=1S/C26H26F3N7O3/c1-14(2)30-24(37)16-4-3-15-5-7-19(32-20(15)11-16)23-34-33-21-8-6-17(12-36(21)23)22(26(27,28)29)35-10-9-18(13-35)31-25(38)39/h3-8,11-12,14,18,22,31H,9-10,13H2,1-2H3,(H,30,37)(H,38,39)/t18-,22?/m0/s1
InChIKeyVOEWUUVCHXLQOO-HXBUSHRASA-N
XLogP4.03
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
US10399985, Example 31
CID 118278223
2-Fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137634498
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-[3-[1-[5,7-Difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluorobenzamide
CID 137657796
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453638
3-(4-imidazo[1,2-a]pyridin-3-yltriazol-1-yl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71455363
4-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71457181
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 122179445
4-[8-amino-3-[(1R,3S)-3-(2-methyltetrazol-5-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 137648135

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid (CID 70984125) is [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid is CC(C)NC(=O)c1ccc2ccc(-c3nnc4ccc(C(N5CC[C@H](NC(=O)O)C5)C(F)(F)F)cn34)nc2c1.
What is the InChIKey of [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is VOEWUUVCHXLQOO-HXBUSHRASA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-14(2)30-24(37)16-4-3-15-5-7-19(32-20(15)11-16)23-34-33-21-8-6-17(12-36(21)23)22(26(27,28)29)35-10-9-18(13-35)31-25(38)39/h3-8,11-12,14,18,22,31H,9-10,13H2,1-2H3,(H,30,37)(H,38,39)/t18-,22?/m0/s1.
What are the key properties of [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
[(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 541.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2,2,2-trifluoro-1-[3-[7-(propan-2-ylcarbamoyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70984125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).