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

C20H17FN6O3 — CID 90445913

IUPAC(2S)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C20H17FN6O3/c1-12(28)20(29)24-18-6-8-22-19(23-18)16-10-17(15-7-9-30-26-15)27(25-16)11-13-4-2-3-5-14(13)21/h2-10,12,28H,11H2,1H3,(H,22,23,24,29)/t12-/m0/s1
InChIKeyCLINZFMBJLRCQO-LBPRGKRZSA-N
MW408.39 g/mol
LogP2.50
Rot. Bonds6

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

(2S)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide (PubChem CID 90445913) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is (2S)-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)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
PubChem CID90445913
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name(2S)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C20H17FN6O3/c1-12(28)20(29)24-18-6-8-22-19(23-18)16-10-17(15-7-9-30-26-15)27(25-16)11-13-4-2-3-5-14(13)21/h2-10,12,28H,11H2,1H3,(H,22,23,24,29)/t12-/m0/s1
InChIKeyCLINZFMBJLRCQO-LBPRGKRZSA-N
XLogP2.50
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-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)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide (CID 90445913) is (2S)-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)-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)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide is C[C@H](O)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of (2S)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide?
The InChIKey is CLINZFMBJLRCQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-12(28)20(29)24-18-6-8-22-19(23-18)16-10-17(15-7-9-30-26-15)27(25-16)11-13-4-2-3-5-14(13)21/h2-10,12,28H,11H2,1H3,(H,22,23,24,29)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide?
(2S)-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 408.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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 90445913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).