N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide

C33H35F8N5O4 — CID 123230654

IUPACN-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(C(F)(F)F)c(Nc3nc4nc(OCC(F)F)c(C(=O)C5CC5C5CCC(C(F)(F)F)CC5)cc4[nH]3)c2)CCCO1
InChIInChI=1S/C33H35F8N5O4/c1-31(9-2-10-50-31)29(48)42-14-16-3-8-22(33(39,40)41)23(11-16)43-30-44-24-13-21(28(45-27(24)46-30)49-15-25(34)35)26(47)20-12-19(20)17-4-6-18(7-5-17)32(36,37)38/h3,8,11,13,17-20,25H,2,4-7,9-10,12,14-15H2,1H3,(H,42,48)(H2,43,44,45,46)
InChIKeyFQUSUNKINFZBLR-UHFFFAOYSA-N
MW717.66 g/mol
LogP7.74
Rot. Bonds11

About N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide

N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide (PubChem CID 123230654) has the molecular formula C33H35F8N5O4 and a molecular weight of 717.66 g/mol. Its IUPAC name is N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide
PubChem CID123230654
Molecular FormulaC33H35F8N5O4
Molecular Weight717.66 g/mol
Exact Mass717.26
IUPAC NameN-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)NCc2ccc(C(F)(F)F)c(Nc3nc4nc(OCC(F)F)c(C(=O)C5CC5C5CCC(C(F)(F)F)CC5)cc4[nH]3)c2)CCCO1
InChIInChI=1S/C33H35F8N5O4/c1-31(9-2-10-50-31)29(48)42-14-16-3-8-22(33(39,40)41)23(11-16)43-30-44-24-13-21(28(45-27(24)46-30)49-15-25(34)35)26(47)20-12-19(20)17-4-6-18(7-5-17)32(36,37)38/h3,8,11,13,17-20,25H,2,4-7,9-10,12,14-15H2,1H3,(H,42,48)(H2,43,44,45,46)
InChIKeyFQUSUNKINFZBLR-UHFFFAOYSA-N
XLogP7.74
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.66
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide?
The IUPAC name of N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide (CID 123230654) is N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide?
The canonical SMILES for N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide is CC1(C(=O)NCc2ccc(C(F)(F)F)c(Nc3nc4nc(OCC(F)F)c(C(=O)C5CC5C5CCC(C(F)(F)F)CC5)cc4[nH]3)c2)CCCO1.
What is the InChIKey of N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide?
The InChIKey is FQUSUNKINFZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F8N5O4/c1-31(9-2-10-50-31)29(48)42-14-16-3-8-22(33(39,40)41)23(11-16)43-30-44-24-13-21(28(45-27(24)46-30)49-15-25(34)35)26(47)20-12-19(20)17-4-6-18(7-5-17)32(36,37)38/h3,8,11,13,17-20,25H,2,4-7,9-10,12,14-15H2,1H3,(H,42,48)(H2,43,44,45,46).
What are the key properties of N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide?
N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide has a molecular weight of 717.66 g/mol, XLogP of 7.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-(2,2-difluoroethoxy)-6-[2-[4-(trifluoromethyl)cyclohexyl]cyclopropanecarbonyl]-1H-imidazo[4,5-b]pyridin-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 123230654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).