3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C20H17F3N4O2 — CID 167524450

IUPAC3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F
InChIInChI=1S/C20H17F3N4O2/c21-10-4-11-12(6-24-17(11)13(22)5-10)18-25-7-14(23)19(27-18)26-16-9-2-1-8(3-9)15(16)20(28)29/h4-9,15-16,24H,1-3H2,(H,28,29)(H,25,26,27)
InChIKeyJIADOWCFCIVSBR-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.95
Rot. Bonds4

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 167524450) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID167524450
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F
InChIInChI=1S/C20H17F3N4O2/c21-10-4-11-12(6-24-17(11)13(22)5-10)18-25-7-14(23)19(27-18)26-16-9-2-1-8(3-9)15(16)20(28)29/h4-9,15-16,24H,1-3H2,(H,28,29)(H,25,26,27)
InChIKeyJIADOWCFCIVSBR-UHFFFAOYSA-N
XLogP3.95
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 126687142
3-[[2-(5,7-difluoro-1H-indol-3-yl)pteridin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272519
3-[[2-(5,7-difluoro-1H-indol-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272473
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6,7-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272511
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-(4-fluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272784
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696
3-[[2-[7-(dimethylamino)-1H-indol-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272650
(2R,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747914
(2S,3S)-3-[[7-acetyl-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272588
3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263799
(2R,3R)-3-[[5-fluoro-2-(7-nitro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142287883
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-8-(trifluoromethyl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272770

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 167524450) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F.
What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JIADOWCFCIVSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-10-4-11-12(6-24-17(11)13(22)5-10)18-25-7-14(23)19(27-18)26-16-9-2-1-8(3-9)15(16)20(28)29/h4-9,15-16,24H,1-3H2,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 402.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 167524450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).