2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C40H49F4N5O4 — CID 166177986

IUPAC2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2cnc(OC3CCC(C4CC(F)(F)C4)CC3)cc21
InChIInChI=1S/C40H49F4N5O4/c1-4-27(5-2)49-20-31(29-18-45-33(15-32(29)49)53-28-8-6-23(7-9-28)24-16-39(43,44)17-24)35-46-19-30(34(47-35)38(3,41)42)36(50)48-40(37(51)52)25-11-21-10-22(13-25)14-26(40)12-21/h15,18-28H,4-14,16-17H2,1-3H3,(H,48,50)(H,51,52)
InChIKeyAXBKFAQTPNYESE-UHFFFAOYSA-N
MW739.86 g/mol
LogP8.96
Rot. Bonds11

About 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177986) has the molecular formula C40H49F4N5O4 and a molecular weight of 739.86 g/mol. Its IUPAC name is 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177986
Molecular FormulaC40H49F4N5O4
Molecular Weight739.86 g/mol
Exact Mass739.37
IUPAC Name2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2cnc(OC3CCC(C4CC(F)(F)C4)CC3)cc21
InChIInChI=1S/C40H49F4N5O4/c1-4-27(5-2)49-20-31(29-18-45-33(15-32(29)49)53-28-8-6-23(7-9-28)24-16-39(43,44)17-24)35-46-19-30(34(47-35)38(3,41)42)36(50)48-40(37(51)52)25-11-21-10-22(13-25)14-26(40)12-21/h15,18-28H,4-14,16-17H2,1-3H3,(H,48,50)(H,51,52)
InChIKeyAXBKFAQTPNYESE-UHFFFAOYSA-N
XLogP8.96
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.86
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177986) is 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is CCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2cnc(OC3CCC(C4CC(F)(F)C4)CC3)cc21.
What is the InChIKey of 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is AXBKFAQTPNYESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F4N5O4/c1-4-27(5-2)49-20-31(29-18-45-33(15-32(29)49)53-28-8-6-23(7-9-28)24-16-39(43,44)17-24)35-46-19-30(34(47-35)38(3,41)42)36(50)48-40(37(51)52)25-11-21-10-22(13-25)14-26(40)12-21/h15,18-28H,4-14,16-17H2,1-3H3,(H,48,50)(H,51,52).
What are the key properties of 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 739.86 g/mol, XLogP of 8.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-1-pentan-3-ylpyrrolo[3,2-c]pyridin-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).