N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide

C22H19ClF2N6O — CID 163977778

IUPACN-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
SMILESC#CC(NC(=O)c1cn(-c2nc(NC3CC(F)(F)C3)ncc2C)cn1)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF2N6O/c1-3-17(14-5-4-6-15(23)7-14)29-20(32)18-11-31(12-27-18)19-13(2)10-26-21(30-19)28-16-8-22(24,25)9-16/h1,4-7,10-12,16-17H,8-9H2,2H3,(H,29,32)(H,26,28,30)
InChIKeySVRRVCIBIPJJGZ-UHFFFAOYSA-N
MW456.88 g/mol
LogP3.94
Rot. Bonds6

About N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide

N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 163977778) has the molecular formula C22H19ClF2N6O and a molecular weight of 456.88 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
PubChem CID163977778
Molecular FormulaC22H19ClF2N6O
Molecular Weight456.88 g/mol
Exact Mass456.13
IUPAC NameN-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
SMILESC#CC(NC(=O)c1cn(-c2nc(NC3CC(F)(F)C3)ncc2C)cn1)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClF2N6O/c1-3-17(14-5-4-6-15(23)7-14)29-20(32)18-11-31(12-27-18)19-13(2)10-26-21(30-19)28-16-8-22(24,25)9-16/h1,4-7,10-12,16-17H,8-9H2,2H3,(H,29,32)(H,26,28,30)
InChIKeySVRRVCIBIPJJGZ-UHFFFAOYSA-N
XLogP3.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (CID 163977778) is N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is C#CC(NC(=O)c1cn(-c2nc(NC3CC(F)(F)C3)ncc2C)cn1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is SVRRVCIBIPJJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6O/c1-3-17(14-5-4-6-15(23)7-14)29-20(32)18-11-31(12-27-18)19-13(2)10-26-21(30-19)28-16-8-22(24,25)9-16/h1,4-7,10-12,16-17H,8-9H2,2H3,(H,29,32)(H,26,28,30).
What are the key properties of N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 456.88 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 163977778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).