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

C22H16FN7O2 — CID 90445903

IUPACN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1ccc[nH]1
InChIInChI=1S/C22H16FN7O2/c23-15-5-2-1-4-14(15)13-30-19(16-8-11-32-29-16)12-18(28-30)21-25-10-7-20(26-21)27-22(31)17-6-3-9-24-17/h1-12,24H,13H2,(H,25,26,27,31)
InChIKeyCOJBPJULTLYQFN-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.76
Rot. Bonds6

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

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 90445903) has the molecular formula C22H16FN7O2 and a molecular weight of 429.42 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID90445903
Molecular FormulaC22H16FN7O2
Molecular Weight429.42 g/mol
Exact Mass429.13
IUPAC NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1ccc[nH]1
InChIInChI=1S/C22H16FN7O2/c23-15-5-2-1-4-14(15)13-30-19(16-8-11-32-29-16)12-18(28-30)21-25-10-7-20(26-21)27-22(31)17-6-3-9-24-17/h1-12,24H,13H2,(H,25,26,27,31)
InChIKeyCOJBPJULTLYQFN-UHFFFAOYSA-N
XLogP3.76
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 90445903) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-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]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)c1ccc[nH]1.
What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is COJBPJULTLYQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2/c23-15-5-2-1-4-14(15)13-30-19(16-8-11-32-29-16)12-18(28-30)21-25-10-7-20(26-21)27-22(31)17-6-3-9-24-17/h1-12,24H,13H2,(H,25,26,27,31).
What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90445903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).