2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C38H42F4N8O4 — CID 166177985

IUPAC2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC(C3CCCC3)c3cc(OC4CCN(c5ncc(F)cn5)CC4)ncc32)nc1C(F)(F)F
InChIInChI=1S/C38H42F4N8O4/c39-25-15-44-35(45-16-25)49-7-5-26(6-8-49)54-31-14-27-29(22-3-1-2-4-22)19-50(30(27)18-43-31)36-46-17-28(32(47-36)38(40,41)42)33(51)48-37(34(52)53)23-10-20-9-21(12-23)13-24(37)11-20/h14-18,20-24,26,29H,1-13,19H2,(H,48,51)(H,52,53)
InChIKeyXXQGIHCLBQCMSX-UHFFFAOYSA-N
MW750.80 g/mol
LogP6.30
Rot. Bonds8

About 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 166177985) has the molecular formula C38H42F4N8O4 and a molecular weight of 750.80 g/mol. Its IUPAC name is 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID166177985
Molecular FormulaC38H42F4N8O4
Molecular Weight750.80 g/mol
Exact Mass750.33
IUPAC Name2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC(C3CCCC3)c3cc(OC4CCN(c5ncc(F)cn5)CC4)ncc32)nc1C(F)(F)F
InChIInChI=1S/C38H42F4N8O4/c39-25-15-44-35(45-16-25)49-7-5-26(6-8-49)54-31-14-27-29(22-3-1-2-4-22)19-50(30(27)18-43-31)36-46-17-28(32(47-36)38(40,41)42)33(51)48-37(34(52)53)23-10-20-9-21(12-23)13-24(37)11-20/h14-18,20-24,26,29H,1-13,19H2,(H,48,51)(H,52,53)
InChIKeyXXQGIHCLBQCMSX-UHFFFAOYSA-N
XLogP6.30
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.80
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)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-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 166177985) is 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(N2CC(C3CCCC3)c3cc(OC4CCN(c5ncc(F)cn5)CC4)ncc32)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is XXQGIHCLBQCMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F4N8O4/c39-25-15-44-35(45-16-25)49-7-5-26(6-8-49)54-31-14-27-29(22-3-1-2-4-22)19-50(30(27)18-43-31)36-46-17-28(32(47-36)38(40,41)42)33(51)48-37(34(52)53)23-10-20-9-21(12-23)13-24(37)11-20/h14-18,20-24,26,29H,1-13,19H2,(H,48,51)(H,52,53).
What are the key properties of 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 750.80 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-cyclopentyl-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 166177985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).