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

C39H49F4N5O4 — CID 166177987

IUPAC2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCC1(CC)CN(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/C39H49F4N5O4/c1-4-37(5-2)20-48(30-19-44-31(15-29(30)37)52-27-8-6-23(7-9-27)24-16-38(42,43)17-24)35-45-18-28(32(46-35)36(3,40)41)33(49)47-39(34(50)51)25-11-21-10-22(13-25)14-26(39)12-21/h15,18-19,21-27H,4-14,16-17,20H2,1-3H3,(H,47,49)(H,50,51)
InChIKeyHKLXUCTXSVWXOT-UHFFFAOYSA-N
MW727.84 g/mol
LogP8.19
Rot. Bonds10

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

2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177987) has the molecular formula C39H49F4N5O4 and a molecular weight of 727.84 g/mol. Its IUPAC name is 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177987
Molecular FormulaC39H49F4N5O4
Molecular Weight727.84 g/mol
Exact Mass727.37
IUPAC Name2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCC1(CC)CN(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/C39H49F4N5O4/c1-4-37(5-2)20-48(30-19-44-31(15-29(30)37)52-27-8-6-23(7-9-27)24-16-38(42,43)17-24)35-45-18-28(32(46-35)36(3,40)41)33(49)47-39(34(50)51)25-11-21-10-22(13-25)14-26(39)12-21/h15,18-19,21-27H,4-14,16-17,20H2,1-3H3,(H,47,49)(H,50,51)
InChIKeyHKLXUCTXSVWXOT-UHFFFAOYSA-N
XLogP8.19
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.84
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-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-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177987) is 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is CCC1(CC)CN(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-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is HKLXUCTXSVWXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F4N5O4/c1-4-37(5-2)20-48(30-19-44-31(15-29(30)37)52-27-8-6-23(7-9-27)24-16-38(42,43)17-24)35-45-18-28(32(46-35)36(3,40)41)33(49)47-39(34(50)51)25-11-21-10-22(13-25)14-26(39)12-21/h15,18-19,21-27H,4-14,16-17,20H2,1-3H3,(H,47,49)(H,50,51).
What are the key properties of 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 727.84 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxy-3,3-diethyl-2H-pyrrolo[2,3-c]pyridin-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).