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

C28H24FN7O2 — CID 68642410

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C28H24FN7O2/c29-20-10-5-4-7-18(20)17-36-24(21-11-14-38-35-21)15-22(34-36)26-31-16-23(25(30)33-26)32-27(37)28(12-6-13-28)19-8-2-1-3-9-19/h1-5,7-11,14-16H,6,12-13,17H2,(H,32,37)(H2,30,31,33)
InChIKeyJBBMFJOZEKELPO-UHFFFAOYSA-N
MW509.55 g/mol
LogP4.83
Rot. Bonds7

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

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide (PubChem CID 68642410) has the molecular formula C28H24FN7O2 and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide
PubChem CID68642410
Molecular FormulaC28H24FN7O2
Molecular Weight509.55 g/mol
Exact Mass509.20
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccccc2)CCC1
InChIInChI=1S/C28H24FN7O2/c29-20-10-5-4-7-18(20)17-36-24(21-11-14-38-35-21)15-22(34-36)26-31-16-23(25(30)33-26)32-27(37)28(12-6-13-28)19-8-2-1-3-9-19/h1-5,7-11,14-16H,6,12-13,17H2,(H,32,37)(H2,30,31,33)
InChIKeyJBBMFJOZEKELPO-UHFFFAOYSA-N
XLogP4.83
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide (CID 68642410) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccccc2)CCC1.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?
The InChIKey is JBBMFJOZEKELPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O2/c29-20-10-5-4-7-18(20)17-36-24(21-11-14-38-35-21)15-22(34-36)26-31-16-23(25(30)33-26)32-27(37)28(12-6-13-28)19-8-2-1-3-9-19/h1-5,7-11,14-16H,6,12-13,17H2,(H,32,37)(H2,30,31,33).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 68642410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).