4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

C27H29F3N8O2 — CID 155792235

IUPAC4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C)n2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C27H29F3N8O2/c1-37-26(33-21-8-7-20-19(12-31-35-20)23(21)15-3-4-15)34-24(36-37)16-5-6-18(22(11-16)40-2)25(39)32-17-9-10-38(13-17)14-27(28,29)30/h5-8,11-12,15,17H,3-4,9-10,13-14H2,1-2H3,(H,31,35)(H,32,39)(H,33,34,36)
InChIKeyFTTWZPFZQVYENG-UHFFFAOYSA-N
MW554.58 g/mol
LogP4.35
Rot. Bonds8

About 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide

4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (PubChem CID 155792235) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
PubChem CID155792235
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C)n2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C27H29F3N8O2/c1-37-26(33-21-8-7-20-19(12-31-35-20)23(21)15-3-4-15)34-24(36-37)16-5-6-18(22(11-16)40-2)25(39)32-17-9-10-38(13-17)14-27(28,29)30/h5-8,11-12,15,17H,3-4,9-10,13-14H2,1-2H3,(H,31,35)(H,32,39)(H,33,34,36)
InChIKeyFTTWZPFZQVYENG-UHFFFAOYSA-N
XLogP4.35
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide (CID 155792235) is 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C)n2)ccc1C(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is FTTWZPFZQVYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-37-26(33-21-8-7-20-19(12-31-35-20)23(21)15-3-4-15)34-24(36-37)16-5-6-18(22(11-16)40-2)25(39)32-17-9-10-38(13-17)14-27(28,29)30/h5-8,11-12,15,17H,3-4,9-10,13-14H2,1-2H3,(H,31,35)(H,32,39)(H,33,34,36).
What are the key properties of 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide?
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 554.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155792235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).