N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C35H35F3N10O2 — CID 73051493

IUPACN-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCn5c(nnc5C(F)(F)F)C4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C35H35F3N10O2/c1-45-26-6-4-3-5-21(26)15-27(45)33(49)42-25-12-7-20(16-28(25)50-2)24-17-48(32-30(24)31(39)40-19-41-32)23-10-8-22(9-11-23)46-13-14-47-29(18-46)43-44-34(47)35(36,37)38/h3-7,12,15-17,19,22-23H,8-11,13-14,18H2,1-2H3,(H,42,49)(H2,39,40,41)
InChIKeyVMQQTTDQPNXLRG-UHFFFAOYSA-N
MW684.73 g/mol
LogP6.04
Rot. Bonds6

About N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 73051493) has the molecular formula C35H35F3N10O2 and a molecular weight of 684.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID73051493
Molecular FormulaC35H35F3N10O2
Molecular Weight684.73 g/mol
Exact Mass684.29
IUPAC NameN-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2cn(C3CCC(N4CCn5c(nnc5C(F)(F)F)C4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C35H35F3N10O2/c1-45-26-6-4-3-5-21(26)15-27(45)33(49)42-25-12-7-20(16-28(25)50-2)24-17-48(32-30(24)31(39)40-19-41-32)23-10-8-22(9-11-23)46-13-14-47-29(18-46)43-44-34(47)35(36,37)38/h3-7,12,15-17,19,22-23H,8-11,13-14,18H2,1-2H3,(H,42,49)(H2,39,40,41)
InChIKeyVMQQTTDQPNXLRG-UHFFFAOYSA-N
XLogP6.04
TPSA133.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.73
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide 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 N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 73051493) is N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2cn(C3CCC(N4CCn5c(nnc5C(F)(F)F)C4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is VMQQTTDQPNXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N10O2/c1-45-26-6-4-3-5-21(26)15-27(45)33(49)42-25-12-7-20(16-28(25)50-2)24-17-48(32-30(24)31(39)40-19-41-32)23-10-8-22(9-11-23)46-13-14-47-29(18-46)43-44-34(47)35(36,37)38/h3-7,12,15-17,19,22-23H,8-11,13-14,18H2,1-2H3,(H,42,49)(H2,39,40,41).
What are the key properties of N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 684.73 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 73051493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).