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

C28H22F2N6O3 — CID 90445966

IUPAC(1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2ccccc2[C@@H]1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C28H22F2N6O3/c29-20-8-4-2-6-17(20)15-36-24(22-11-12-39-35-22)13-23(34-36)27-31-14-21(30)26(33-27)32-25-18-7-3-1-5-16(18)9-10-19(25)28(37)38/h1-8,11-14,19,25H,9-10,15H2,(H,37,38)(H,31,32,33)/t19-,25+/m1/s1
InChIKeyNDQVDMVEOJLWIP-CLOONOSVSA-N
MW528.52 g/mol
LogP5.12
Rot. Bonds7

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

(1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 90445966) has the molecular formula C28H22F2N6O3 and a molecular weight of 528.52 g/mol. Its IUPAC name is (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID90445966
Molecular FormulaC28H22F2N6O3
Molecular Weight528.52 g/mol
Exact Mass528.17
IUPAC Name(1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCc2ccccc2[C@@H]1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C28H22F2N6O3/c29-20-8-4-2-6-17(20)15-36-24(22-11-12-39-35-22)13-23(34-36)27-31-14-21(30)26(33-27)32-25-18-7-3-1-5-16(18)9-10-19(25)28(37)38/h1-8,11-14,19,25H,9-10,15H2,(H,37,38)(H,31,32,33)/t19-,25+/m1/s1
InChIKeyNDQVDMVEOJLWIP-CLOONOSVSA-N
XLogP5.12
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 90445966) is (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)[C@@H]1CCc2ccccc2[C@@H]1Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is NDQVDMVEOJLWIP-CLOONOSVSA-N. The full InChI is InChI=1S/C28H22F2N6O3/c29-20-8-4-2-6-17(20)15-36-24(22-11-12-39-35-22)13-23(34-36)27-31-14-21(30)26(33-27)32-25-18-7-3-1-5-16(18)9-10-19(25)28(37)38/h1-8,11-14,19,25H,9-10,15H2,(H,37,38)(H,31,32,33)/t19-,25+/m1/s1.
What are the key properties of (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
(1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 528.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 90445966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).