(2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide

C20H14F4N6O3 — CID 90446255

IUPAC(2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
SMILESO=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)[C@H](O)C(F)(F)F
InChIInChI=1S/C20H14F4N6O3/c21-12-4-2-1-3-11(12)10-30-15(13-6-8-33-29-13)9-14(28-30)18-25-7-5-16(26-18)27-19(32)17(31)20(22,23)24/h1-9,17,31H,10H2,(H,25,26,27,32)/t17-/m0/s1
InChIKeyLDGBUPPWXRVMQW-KRWDZBQOSA-N
MW462.36 g/mol
LogP3.04
Rot. Bonds6

About (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide

(2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide (PubChem CID 90446255) has the molecular formula C20H14F4N6O3 and a molecular weight of 462.36 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
PubChem CID90446255
Molecular FormulaC20H14F4N6O3
Molecular Weight462.36 g/mol
Exact Mass462.11
IUPAC Name(2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
SMILESO=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)[C@H](O)C(F)(F)F
InChIInChI=1S/C20H14F4N6O3/c21-12-4-2-1-3-11(12)10-30-15(13-6-8-33-29-13)9-14(28-30)18-25-7-5-16(26-18)27-19(32)17(31)20(22,23)24/h1-9,17,31H,10H2,(H,25,26,27,32)/t17-/m0/s1
InChIKeyLDGBUPPWXRVMQW-KRWDZBQOSA-N
XLogP3.04
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide?
The IUPAC name of (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide (CID 90446255) is (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide is O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide?
The InChIKey is LDGBUPPWXRVMQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H14F4N6O3/c21-12-4-2-1-3-11(12)10-30-15(13-6-8-33-29-13)9-14(28-30)18-25-7-5-16(26-18)27-19(32)17(31)20(22,23)24/h1-9,17,31H,10H2,(H,25,26,27,32)/t17-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide?
(2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide has a molecular weight of 462.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide is sourced from PubChem (CID 90446255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).