(1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C25H22F2N6O3 — CID 90445955

IUPAC(1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC2CC[C@H]1C2
InChIInChI=1S/C25H22F2N6O3/c26-17-4-2-1-3-15(17)13-33-21(19-7-8-36-32-19)10-20(31-33)23-28-12-18(27)22(29-23)30-25(24(34)35)11-14-5-6-16(25)9-14/h1-4,7-8,10,12,14,16H,5-6,9,11,13H2,(H,34,35)(H,28,29,30)/t14?,16-,25+/m0/s1
InChIKeyLQFSPEHMCVKWJY-ZQHYPUDDSA-N
MW492.49 g/mol
LogP4.38
Rot. Bonds7

About (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 90445955) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID90445955
Molecular FormulaC25H22F2N6O3
Molecular Weight492.49 g/mol
Exact Mass492.17
IUPAC Name(1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@]1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC2CC[C@H]1C2
InChIInChI=1S/C25H22F2N6O3/c26-17-4-2-1-3-15(17)13-33-21(19-7-8-36-32-19)10-20(31-33)23-28-12-18(27)22(29-23)30-25(24(34)35)11-14-5-6-16(25)9-14/h1-4,7-8,10,12,14,16H,5-6,9,11,13H2,(H,34,35)(H,28,29,30)/t14?,16-,25+/m0/s1
InChIKeyLQFSPEHMCVKWJY-ZQHYPUDDSA-N
XLogP4.38
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 90445955) is (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@]1(Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC2CC[C@H]1C2.
What is the InChIKey of (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LQFSPEHMCVKWJY-ZQHYPUDDSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c26-17-4-2-1-3-15(17)13-33-21(19-7-8-36-32-19)10-20(31-33)23-28-12-18(27)22(29-23)30-25(24(34)35)11-14-5-6-16(25)9-14/h1-4,7-8,10,12,14,16H,5-6,9,11,13H2,(H,34,35)(H,28,29,30)/t14?,16-,25+/m0/s1.
What are the key properties of (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 492.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 90445955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).