N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide

C40H46F6N8O5 — CID 137393202

IUPACN-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide
SMILESCC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)nc2n1-c1ccc(OC(C)(C)CCC(O)(CC(=O)Nc2nc3ccc(C(F)(F)F)nc3n2C(C)(C)C)C2CC2)cc1
InChIInChI=1S/C40H46F6N8O5/c1-35(2,3)54-32-26(15-17-28(50-32)40(44,45)46)48-34(54)52-30(56)21-38(58,22-8-9-22)19-18-37(6,7)59-24-12-10-23(11-13-24)53-31-25(14-16-27(49-31)39(41,42)43)47-33(53)51-29(55)20-36(4,5)57/h10-17,22,57-58H,8-9,18-21H2,1-7H3,(H,47,51,55)(H,48,52,56)
InChIKeyIGOJPUYARJJAKZ-UHFFFAOYSA-N
MW832.85 g/mol
LogP8.16
Rot. Bonds13

About N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide

N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide (PubChem CID 137393202) has the molecular formula C40H46F6N8O5 and a molecular weight of 832.85 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide
PubChem CID137393202
Molecular FormulaC40H46F6N8O5
Molecular Weight832.85 g/mol
Exact Mass832.35
IUPAC NameN-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide
SMILESCC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)nc2n1-c1ccc(OC(C)(C)CCC(O)(CC(=O)Nc2nc3ccc(C(F)(F)F)nc3n2C(C)(C)C)C2CC2)cc1
InChIInChI=1S/C40H46F6N8O5/c1-35(2,3)54-32-26(15-17-28(50-32)40(44,45)46)48-34(54)52-30(56)21-38(58,22-8-9-22)19-18-37(6,7)59-24-12-10-23(11-13-24)53-31-25(14-16-27(49-31)39(41,42)43)47-33(53)51-29(55)20-36(4,5)57/h10-17,22,57-58H,8-9,18-21H2,1-7H3,(H,47,51,55)(H,48,52,56)
InChIKeyIGOJPUYARJJAKZ-UHFFFAOYSA-N
XLogP8.16
TPSA169.31 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.85
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide?
The IUPAC name of N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide (CID 137393202) is N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide.
What is the SMILES notation for N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide?
The canonical SMILES for N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide is CC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)nc2n1-c1ccc(OC(C)(C)CCC(O)(CC(=O)Nc2nc3ccc(C(F)(F)F)nc3n2C(C)(C)C)C2CC2)cc1.
What is the InChIKey of N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide?
The InChIKey is IGOJPUYARJJAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F6N8O5/c1-35(2,3)54-32-26(15-17-28(50-32)40(44,45)46)48-34(54)52-30(56)21-38(58,22-8-9-22)19-18-37(6,7)59-24-12-10-23(11-13-24)53-31-25(14-16-27(49-31)39(41,42)43)47-33(53)51-29(55)20-36(4,5)57/h10-17,22,57-58H,8-9,18-21H2,1-7H3,(H,47,51,55)(H,48,52,56).
What are the key properties of N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide?
N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide has a molecular weight of 832.85 g/mol, XLogP of 8.16, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclopropyl-3-hydroxy-6-[4-[2-[(3-hydroxy-3-methylbutanoyl)amino]-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]-6-methylheptanamide is sourced from PubChem (CID 137393202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).