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

C22H18FN7O3 — CID 90445735

IUPACN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)Nc2ccnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)n2)CN1
InChIInChI=1S/C22H18FN7O3/c23-15-4-2-1-3-13(15)12-30-18(16-6-8-33-29-16)10-17(28-30)21-24-7-5-19(26-21)27-22(32)14-9-20(31)25-11-14/h1-8,10,14H,9,11-12H2,(H,25,31)(H,24,26,27,32)
InChIKeyJDFXIXIVHOSUSJ-UHFFFAOYSA-N
MW447.43 g/mol
LogP2.26
Rot. Bonds6

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

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 90445735) has the molecular formula C22H18FN7O3 and a molecular weight of 447.43 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID90445735
Molecular FormulaC22H18FN7O3
Molecular Weight447.43 g/mol
Exact Mass447.15
IUPAC NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(C(=O)Nc2ccnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)n2)CN1
InChIInChI=1S/C22H18FN7O3/c23-15-4-2-1-3-13(15)12-30-18(16-6-8-33-29-16)10-17(28-30)21-24-7-5-19(26-21)27-22(32)14-9-20(31)25-11-14/h1-8,10,14H,9,11-12H2,(H,25,31)(H,24,26,27,32)
InChIKeyJDFXIXIVHOSUSJ-UHFFFAOYSA-N
XLogP2.26
TPSA127.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide (CID 90445735) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide is O=C1CC(C(=O)Nc2ccnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)n2)CN1.
What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JDFXIXIVHOSUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3/c23-15-4-2-1-3-13(15)12-30-18(16-6-8-33-29-16)10-17(28-30)21-24-7-5-19(26-21)27-22(32)14-9-20(31)25-11-14/h1-8,10,14H,9,11-12H2,(H,25,31)(H,24,26,27,32).
What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide?
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 447.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 90445735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).