5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide

C26H28F4N6O2 — CID 155251994

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)CC2CCCC2)C[C@@H]1F
InChIInChI=1S/C26H28F4N6O2/c1-14-6-7-16(21-10-18(26(28,29)30)23-24(31)32-13-33-36(21)23)9-17(14)25(38)34-20-12-35(11-19(20)27)22(37)8-15-4-2-3-5-15/h6-7,9-10,13,15,19-20H,2-5,8,11-12H2,1H3,(H,34,38)(H2,31,32,33)/t19-,20+/m0/s1
InChIKeyJBFSLOSBBDTTGQ-VQTJNVASSA-N
MW532.54 g/mol
LogP4.16
Rot. Bonds5

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155251994) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155251994
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)CC2CCCC2)C[C@@H]1F
InChIInChI=1S/C26H28F4N6O2/c1-14-6-7-16(21-10-18(26(28,29)30)23-24(31)32-13-33-36(21)23)9-17(14)25(38)34-20-12-35(11-19(20)27)22(37)8-15-4-2-3-5-15/h6-7,9-10,13,15,19-20H,2-5,8,11-12H2,1H3,(H,34,38)(H2,31,32,33)/t19-,20+/m0/s1
InChIKeyJBFSLOSBBDTTGQ-VQTJNVASSA-N
XLogP4.16
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide (CID 155251994) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)CC2CCCC2)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is JBFSLOSBBDTTGQ-VQTJNVASSA-N. The full InChI is InChI=1S/C26H28F4N6O2/c1-14-6-7-16(21-10-18(26(28,29)30)23-24(31)32-13-33-36(21)23)9-17(14)25(38)34-20-12-35(11-19(20)27)22(37)8-15-4-2-3-5-15/h6-7,9-10,13,15,19-20H,2-5,8,11-12H2,1H3,(H,34,38)(H2,31,32,33)/t19-,20+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 532.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2-cyclopentylacetyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155251994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).