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

C27H22FN7O2 — CID 71622288

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclopropane-1-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C27H22FN7O2/c28-19-9-5-4-6-17(19)16-35-23(20-10-13-37-34-20)14-21(33-35)25-30-15-22(24(29)32-25)31-26(36)27(11-12-27)18-7-2-1-3-8-18/h1-10,13-15H,11-12,16H2,(H,31,36)(H2,29,30,32)
InChIKeyZUWHLYLRXYJDCW-UHFFFAOYSA-N
MW495.52 g/mol
LogP4.43
Rot. Bonds7

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

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 71622288) has the molecular formula C27H22FN7O2 and a molecular weight of 495.52 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-phenylcyclopropane-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-phenylcyclopropane-1-carboxamide
PubChem CID71622288
Molecular FormulaC27H22FN7O2
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclopropane-1-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C27H22FN7O2/c28-19-9-5-4-6-17(19)16-35-23(20-10-13-37-34-20)14-21(33-35)25-30-15-22(24(29)32-25)31-26(36)27(11-12-27)18-7-2-1-3-8-18/h1-10,13-15H,11-12,16H2,(H,31,36)(H2,29,30,32)
InChIKeyZUWHLYLRXYJDCW-UHFFFAOYSA-N
XLogP4.43
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.43
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-phenylcyclopropane-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-phenylcyclopropane-1-carboxamide (CID 71622288) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclopropane-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-phenylcyclopropane-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-phenylcyclopropane-1-carboxamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)C1(c2ccccc2)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-phenylcyclopropane-1-carboxamide?
The InChIKey is ZUWHLYLRXYJDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2/c28-19-9-5-4-6-17(19)16-35-23(20-10-13-37-34-20)14-21(33-35)25-30-15-22(24(29)32-25)31-26(36)27(11-12-27)18-7-2-1-3-8-18/h1-10,13-15H,11-12,16H2,(H,31,36)(H2,29,30,32).
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-phenylcyclopropane-1-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 4.43, 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-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 71622288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).