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

C22H18F3N7O2 — CID 56597985

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1(F)F
InChIInChI=1S/C22H18F3N7O2/c1-21(11-22(21,24)25)20(33)28-16-9-27-19(29-18(16)26)15-8-17(14-6-7-34-31-14)32(30-15)10-12-4-2-3-5-13(12)23/h2-9H,10-11H2,1H3,(H,28,33)(H2,26,27,29)
InChIKeyFNNFQZMNGRWSSZ-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.75
Rot. Bonds6

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

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide (PubChem CID 56597985) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 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]-2,2-difluoro-1-methylcyclopropane-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]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
PubChem CID56597985
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1(F)F
InChIInChI=1S/C22H18F3N7O2/c1-21(11-22(21,24)25)20(33)28-16-9-27-19(29-18(16)26)15-8-17(14-6-7-34-31-14)32(30-15)10-12-4-2-3-5-13(12)23/h2-9H,10-11H2,1H3,(H,28,33)(H2,26,27,29)
InChIKeyFNNFQZMNGRWSSZ-UHFFFAOYSA-N
XLogP3.75
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.75
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]-2,2-difluoro-1-methylcyclopropane-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]-2,2-difluoro-1-methylcyclopropane-1-carboxamide (CID 56597985) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-difluoro-1-methylcyclopropane-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]-2,2-difluoro-1-methylcyclopropane-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]-2,2-difluoro-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2N)CC1(F)F.
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]-2,2-difluoro-1-methylcyclopropane-1-carboxamide?
The InChIKey is FNNFQZMNGRWSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c1-21(11-22(21,24)25)20(33)28-16-9-27-19(29-18(16)26)15-8-17(14-6-7-34-31-14)32(30-15)10-12-4-2-3-5-13(12)23/h2-9H,10-11H2,1H3,(H,28,33)(H2,26,27,29).
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]-2,2-difluoro-1-methylcyclopropane-1-carboxamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2,2-difluoro-1-methylcyclopropane-1-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 3.75, 6 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]-2,2-difluoro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 56597985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).