N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine

C30H32F3N7O — CID 177237616

IUPACN-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine
SMILESCOc1ccc(Nc2ccnc(-n3nc(C(F)(F)F)nc3Nc3ccc4c(c3)CCC(N3CCCC3)CC4)c2)cc1
InChIInChI=1S/C30H32F3N7O/c1-41-26-12-8-22(9-13-26)35-24-14-15-34-27(19-24)40-29(37-28(38-40)30(31,32)33)36-23-7-4-20-5-10-25(11-6-21(20)18-23)39-16-2-3-17-39/h4,7-9,12-15,18-19,25H,2-3,5-6,10-11,16-17H2,1H3,(H,34,35)(H,36,37,38)
InChIKeyHHILYYXPEVJOCT-UHFFFAOYSA-N
MW563.63 g/mol
LogP6.52
Rot. Bonds7

About N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine

N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine (PubChem CID 177237616) has the molecular formula C30H32F3N7O and a molecular weight of 563.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine
PubChem CID177237616
Molecular FormulaC30H32F3N7O
Molecular Weight563.63 g/mol
Exact Mass563.26
IUPAC NameN-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine
SMILESCOc1ccc(Nc2ccnc(-n3nc(C(F)(F)F)nc3Nc3ccc4c(c3)CCC(N3CCCC3)CC4)c2)cc1
InChIInChI=1S/C30H32F3N7O/c1-41-26-12-8-22(9-13-26)35-24-14-15-34-27(19-24)40-29(37-28(38-40)30(31,32)33)36-23-7-4-20-5-10-25(11-6-21(20)18-23)39-16-2-3-17-39/h4,7-9,12-15,18-19,25H,2-3,5-6,10-11,16-17H2,1H3,(H,34,35)(H,36,37,38)
InChIKeyHHILYYXPEVJOCT-UHFFFAOYSA-N
XLogP6.52
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine (CID 177237616) is N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine is COc1ccc(Nc2ccnc(-n3nc(C(F)(F)F)nc3Nc3ccc4c(c3)CCC(N3CCCC3)CC4)c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine?
The InChIKey is HHILYYXPEVJOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O/c1-41-26-12-8-22(9-13-26)35-24-14-15-34-27(19-24)40-29(37-28(38-40)30(31,32)33)36-23-7-4-20-5-10-25(11-6-21(20)18-23)39-16-2-3-17-39/h4,7-9,12-15,18-19,25H,2-3,5-6,10-11,16-17H2,1H3,(H,34,35)(H,36,37,38).
What are the key properties of N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine?
N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine has a molecular weight of 563.63 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[5-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridin-4-amine is sourced from PubChem (CID 177237616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).