N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide

C22H27FN6O — CID 42356311

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CN(C)C)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C22H27FN6O/c1-15-17(20(30)25-13-22(2,3)14-28(4)5)12-26-29(15)21-24-11-10-19(27-21)16-8-6-7-9-18(16)23/h6-12H,13-14H2,1-5H3,(H,25,30)
InChIKeyGKPPOUFCAYFLAV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.09
Rot. Bonds7

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 42356311) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
PubChem CID42356311
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CN(C)C)cnn1-c1nccc(-c2ccccc2F)n1
InChIInChI=1S/C22H27FN6O/c1-15-17(20(30)25-13-22(2,3)14-28(4)5)12-26-29(15)21-24-11-10-19(27-21)16-8-6-7-9-18(16)23/h6-12H,13-14H2,1-5H3,(H,25,30)
InChIKeyGKPPOUFCAYFLAV-UHFFFAOYSA-N
XLogP3.09
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide (CID 42356311) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCC(C)(C)CN(C)C)cnn1-c1nccc(-c2ccccc2F)n1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is GKPPOUFCAYFLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-15-17(20(30)25-13-22(2,3)14-28(4)5)12-26-29(15)21-24-11-10-19(27-21)16-8-6-7-9-18(16)23/h6-12H,13-14H2,1-5H3,(H,25,30).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 42356311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).