5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide

C23H27F3N6O2 — CID 155178543

IUPAC5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1
InChIInChI=1S/C23H27F3N6O2/c1-13(9-23(24,25)26)30-22-29-12-20-18(15-7-16(11-28-10-15)21(34)27-2)8-19(32(20)31-22)14-3-5-17(33)6-4-14/h7-8,10-14,17,33H,3-6,9H2,1-2H3,(H,27,34)(H,30,31)/t13-,14?,17?/m0/s1
InChIKeyBMZVQDJTVYAVNA-CBCUQQMYSA-N
MW476.50 g/mol
LogP3.92
Rot. Bonds6

About 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide

5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide (PubChem CID 155178543) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide
PubChem CID155178543
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1
InChIInChI=1S/C23H27F3N6O2/c1-13(9-23(24,25)26)30-22-29-12-20-18(15-7-16(11-28-10-15)21(34)27-2)8-19(32(20)31-22)14-3-5-17(33)6-4-14/h7-8,10-14,17,33H,3-6,9H2,1-2H3,(H,27,34)(H,30,31)/t13-,14?,17?/m0/s1
InChIKeyBMZVQDJTVYAVNA-CBCUQQMYSA-N
XLogP3.92
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide (CID 155178543) is 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cncc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)c1.
What is the InChIKey of 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is BMZVQDJTVYAVNA-CBCUQQMYSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-13(9-23(24,25)26)30-22-29-12-20-18(15-7-16(11-28-10-15)21(34)27-2)8-19(32(20)31-22)14-3-5-17(33)6-4-14/h7-8,10-14,17,33H,3-6,9H2,1-2H3,(H,27,34)(H,30,31)/t13-,14?,17?/m0/s1.
What are the key properties of 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide?
5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 155178543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).