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

C27H21F2N7O2 — CID 71621876

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H21F2N7O2/c28-18-7-5-17(6-8-18)27(10-11-27)26(37)32-22-14-31-25(33-24(22)30)21-13-23(20-9-12-38-35-20)36(34-21)15-16-3-1-2-4-19(16)29/h1-9,12-14H,10-11,15H2,(H,32,37)(H2,30,31,33)
InChIKeyAGUPMYRNMBRKHP-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.57
Rot. Bonds7

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

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 71621876) has the molecular formula C27H21F2N7O2 and a molecular weight of 513.51 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-(4-fluorophenyl)cyclopropane-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-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID71621876
Molecular FormulaC27H21F2N7O2
Molecular Weight513.51 g/mol
Exact Mass513.17
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C27H21F2N7O2/c28-18-7-5-17(6-8-18)27(10-11-27)26(37)32-22-14-31-25(33-24(22)30)21-13-23(20-9-12-38-35-20)36(34-21)15-16-3-1-2-4-19(16)29/h1-9,12-14H,10-11,15H2,(H,32,37)(H2,30,31,33)
InChIKeyAGUPMYRNMBRKHP-UHFFFAOYSA-N
XLogP4.57
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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-(4-fluorophenyl)cyclopropane-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-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 71621876) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)cyclopropane-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-(4-fluorophenyl)cyclopropane-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-(4-fluorophenyl)cyclopropane-1-carboxamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccc(F)cc2)CC1.
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-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is AGUPMYRNMBRKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O2/c28-18-7-5-17(6-8-18)27(10-11-27)26(37)32-22-14-31-25(33-24(22)30)21-13-23(20-9-12-38-35-20)36(34-21)15-16-3-1-2-4-19(16)29/h1-9,12-14H,10-11,15H2,(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-(4-fluorophenyl)cyclopropane-1-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 4.57, 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-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71621876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).