(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H24F2N4O3 — CID 134272847

IUPAC(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1Nc1cc(Oc2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C27H24F2N4O3/c28-16-10-18-19(13-30-25(18)20(29)11-16)26-32-21(12-22(33-26)36-17-4-2-1-3-5-17)31-24-15-8-6-14(7-9-15)23(24)27(34)35/h1-5,10-15,23-24,30H,6-9H2,(H,34,35)(H,31,32,33)/t14?,15?,23-,24+/m1/s1
InChIKeyBQTOGZKHCVIZAX-OVRZXBCTSA-N
MW490.51 g/mol
LogP6.00
Rot. Bonds6

About (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272847) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134272847
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1Nc1cc(Oc2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C27H24F2N4O3/c28-16-10-18-19(13-30-25(18)20(29)11-16)26-32-21(12-22(33-26)36-17-4-2-1-3-5-17)31-24-15-8-6-14(7-9-15)23(24)27(34)35/h1-5,10-15,23-24,30H,6-9H2,(H,34,35)(H,31,32,33)/t14?,15?,23-,24+/m1/s1
InChIKeyBQTOGZKHCVIZAX-OVRZXBCTSA-N
XLogP6.00
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

trans-4-[4-[4-(5-Fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-1(2H)-pyridinyl]cyclohexaneacetic acid
CID 90411536
(2S,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 130303748
(2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
CID 163321785
US9796708, Example 1353
CID 90413177
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053
(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 168220987
(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-3-naphthalen-2-ylpropanoic acid
CID 168221025
3-(4-(3-(3-(3-(2-phenoxyphenyl)ureido)phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)propanoic acid
CID 45267796
(2S,3S)-3-[[4-(4-ethoxyphenyl)-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155531467
(2S,3S)-3-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155558087
(2S)-2-[[4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-3-naphthalen-1-ylpropanoic acid
CID 168220951

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272847) is (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1Nc1cc(Oc2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BQTOGZKHCVIZAX-OVRZXBCTSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c28-16-10-18-19(13-30-25(18)20(29)11-16)26-32-21(12-22(33-26)36-17-4-2-1-3-5-17)31-24-15-8-6-14(7-9-15)23(24)27(34)35/h1-5,10-15,23-24,30H,6-9H2,(H,34,35)(H,31,32,33)/t14?,15?,23-,24+/m1/s1.
What are the key properties of (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 490.51 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenoxypyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).