N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide

C21H15F2N9O2 — CID 71621576

IUPACN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)c1ccn[nH]1
InChIInChI=1S/C21H15F2N9O2/c22-12-3-1-2-11(18(12)23)10-32-17(13-5-7-34-31-13)8-15(30-32)20-25-9-16(19(24)28-20)27-21(33)14-4-6-26-29-14/h1-9H,10H2,(H,26,29)(H,27,33)(H2,24,25,28)
InChIKeyCTJGUFGDKRJUTQ-UHFFFAOYSA-N
MW463.41 g/mol
LogP2.88
Rot. Bonds6

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

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide (PubChem CID 71621576) has the molecular formula C21H15F2N9O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide
PubChem CID71621576
Molecular FormulaC21H15F2N9O2
Molecular Weight463.41 g/mol
Exact Mass463.13
IUPAC NameN-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)c1ccn[nH]1
InChIInChI=1S/C21H15F2N9O2/c22-12-3-1-2-11(18(12)23)10-32-17(13-5-7-34-31-13)8-15(30-32)20-25-9-16(19(24)28-20)27-21(33)14-4-6-26-29-14/h1-9H,10H2,(H,26,29)(H,27,33)(H2,24,25,28)
InChIKeyCTJGUFGDKRJUTQ-UHFFFAOYSA-N
XLogP2.88
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide (CID 71621576) is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)c1ccn[nH]1.
What is the InChIKey of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is CTJGUFGDKRJUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N9O2/c22-12-3-1-2-11(18(12)23)10-32-17(13-5-7-34-31-13)8-15(30-32)20-25-9-16(19(24)28-20)27-21(33)14-4-6-26-29-14/h1-9H,10H2,(H,26,29)(H,27,33)(H2,24,25,28).
What are the key properties of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide?
N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).