(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H26FN7O3 — CID 135217957

IUPAC(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1cccc1-c1ccc(-c2cc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3[nH]nc4ncc(F)cc34)n2)o1
InChIInChI=1S/C28H26FN7O3/c1-36-10-2-3-19(36)21-9-8-20(39-21)18-12-22(32-24-15-6-4-14(5-7-15)23(24)28(37)38)33-27(31-18)25-17-11-16(29)13-30-26(17)35-34-25/h2-3,8-15,23-24H,4-7H2,1H3,(H,37,38)(H,30,34,35)(H,31,32,33)/t14?,15?,23-,24-/m0/s1
InChIKeyDRRFTLOUNFMWPP-HTXPNEKMSA-N
MW527.56 g/mol
LogP5.12
Rot. Bonds6

About (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135217957) has the molecular formula C28H26FN7O3 and a molecular weight of 527.56 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135217957
Molecular FormulaC28H26FN7O3
Molecular Weight527.56 g/mol
Exact Mass527.21
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCn1cccc1-c1ccc(-c2cc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3[nH]nc4ncc(F)cc34)n2)o1
InChIInChI=1S/C28H26FN7O3/c1-36-10-2-3-19(36)21-9-8-20(39-21)18-12-22(32-24-15-6-4-14(5-7-15)23(24)28(37)38)33-27(31-18)25-17-11-16(29)13-30-26(17)35-34-25/h2-3,8-15,23-24H,4-7H2,1H3,(H,37,38)(H,30,34,35)(H,31,32,33)/t14?,15?,23-,24-/m0/s1
InChIKeyDRRFTLOUNFMWPP-HTXPNEKMSA-N
XLogP5.12
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135217957) is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cn1cccc1-c1ccc(-c2cc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3[nH]nc4ncc(F)cc34)n2)o1.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is DRRFTLOUNFMWPP-HTXPNEKMSA-N. The full InChI is InChI=1S/C28H26FN7O3/c1-36-10-2-3-19(36)21-9-8-20(39-21)18-12-22(32-24-15-6-4-14(5-7-15)23(24)28(37)38)33-27(31-18)25-17-11-16(29)13-30-26(17)35-34-25/h2-3,8-15,23-24H,4-7H2,1H3,(H,37,38)(H,30,34,35)(H,31,32,33)/t14?,15?,23-,24-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 527.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135217957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).