4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine

C29H29F3N6 — CID 177004968

IUPAC4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine
SMILESCc1cc(C(F)(F)F)n(-c2ccc(CNc3cc4c(ncn4C)c(-c4ccccc4C(C)(C)C)n3)cc2)n1
InChIInChI=1S/C29H29F3N6/c1-18-14-24(29(30,31)32)38(36-18)20-12-10-19(11-13-20)16-33-25-15-23-27(34-17-37(23)5)26(35-25)21-8-6-7-9-22(21)28(2,3)4/h6-15,17H,16H2,1-5H3,(H,33,35)
InChIKeyZLZRVBDYVKSJQO-UHFFFAOYSA-N
MW518.59 g/mol
LogP7.06
Rot. Bonds5

About 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine

4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine (PubChem CID 177004968) has the molecular formula C29H29F3N6 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine.

Molecular Properties

Compound Name4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine
PubChem CID177004968
Molecular FormulaC29H29F3N6
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine
SMILESCc1cc(C(F)(F)F)n(-c2ccc(CNc3cc4c(ncn4C)c(-c4ccccc4C(C)(C)C)n3)cc2)n1
InChIInChI=1S/C29H29F3N6/c1-18-14-24(29(30,31)32)38(36-18)20-12-10-19(11-13-20)16-33-25-15-23-27(34-17-37(23)5)26(35-25)21-8-6-7-9-22(21)28(2,3)4/h6-15,17H,16H2,1-5H3,(H,33,35)
InChIKeyZLZRVBDYVKSJQO-UHFFFAOYSA-N
XLogP7.06
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine?
The IUPAC name of 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine (CID 177004968) is 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine.
What is the SMILES notation for 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine?
The canonical SMILES for 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine is Cc1cc(C(F)(F)F)n(-c2ccc(CNc3cc4c(ncn4C)c(-c4ccccc4C(C)(C)C)n3)cc2)n1.
What is the InChIKey of 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine?
The InChIKey is ZLZRVBDYVKSJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6/c1-18-14-24(29(30,31)32)38(36-18)20-12-10-19(11-13-20)16-33-25-15-23-27(34-17-37(23)5)26(35-25)21-8-6-7-9-22(21)28(2,3)4/h6-15,17H,16H2,1-5H3,(H,33,35).
What are the key properties of 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine?
4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine has a molecular weight of 518.59 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenyl)-1-methyl-N-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]imidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 177004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).