2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide

C22H25F4N5O3 — CID 170062115

IUPAC2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide
SMILESC=C(F)CCNC(=O)Cc1nc(C)nc(NNc2cccc(C(C)(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C22H25F4N5O3/c1-12(23)7-8-27-17(32)11-16-18(21-33-9-10-34-21)20(29-13(2)28-16)31-30-15-6-4-5-14(19(15)24)22(3,25)26/h4-6,21,30H,1,7-11H2,2-3H3,(H,27,32)(H,28,29,31)
InChIKeyRWVOJIHPFCMDAF-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.05
Rot. Bonds10

About 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide

2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide (PubChem CID 170062115) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide
PubChem CID170062115
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide
SMILESC=C(F)CCNC(=O)Cc1nc(C)nc(NNc2cccc(C(C)(F)F)c2F)c1C1OCCO1
InChIInChI=1S/C22H25F4N5O3/c1-12(23)7-8-27-17(32)11-16-18(21-33-9-10-34-21)20(29-13(2)28-16)31-30-15-6-4-5-14(19(15)24)22(3,25)26/h4-6,21,30H,1,7-11H2,2-3H3,(H,27,32)(H,28,29,31)
InChIKeyRWVOJIHPFCMDAF-UHFFFAOYSA-N
XLogP4.05
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide?
The IUPAC name of 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide (CID 170062115) is 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide.
What is the SMILES notation for 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide?
The canonical SMILES for 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide is C=C(F)CCNC(=O)Cc1nc(C)nc(NNc2cccc(C(C)(F)F)c2F)c1C1OCCO1.
What is the InChIKey of 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide?
The InChIKey is RWVOJIHPFCMDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O3/c1-12(23)7-8-27-17(32)11-16-18(21-33-9-10-34-21)20(29-13(2)28-16)31-30-15-6-4-5-14(19(15)24)22(3,25)26/h4-6,21,30H,1,7-11H2,2-3H3,(H,27,32)(H,28,29,31).
What are the key properties of 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide?
2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide has a molecular weight of 483.47 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide is sourced from PubChem (CID 170062115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).