2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide

C22H27FN6O — CID 138587985

IUPAC2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide
SMILESCn1ncc(-c2ccc3nnc(NC(=O)C(C)(C)F)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C22H27FN6O/c1-22(2,23)21(30)25-20-12-16-11-15(7-8-18(16)26-27-20)17-13-24-28(3)19(17)14-29-9-5-4-6-10-29/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,25,27,30)
InChIKeyWCFBBUIEJCCYIU-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.70
Rot. Bonds5

About 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide

2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide (PubChem CID 138587985) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide.

Molecular Properties

Compound Name2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide
PubChem CID138587985
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide
SMILESCn1ncc(-c2ccc3nnc(NC(=O)C(C)(C)F)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C22H27FN6O/c1-22(2,23)21(30)25-20-12-16-11-15(7-8-18(16)26-27-20)17-13-24-28(3)19(17)14-29-9-5-4-6-10-29/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,25,27,30)
InChIKeyWCFBBUIEJCCYIU-UHFFFAOYSA-N
XLogP3.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide?
The IUPAC name of 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide (CID 138587985) is 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide.
What is the SMILES notation for 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide?
The canonical SMILES for 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide is Cn1ncc(-c2ccc3nnc(NC(=O)C(C)(C)F)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide?
The InChIKey is WCFBBUIEJCCYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-22(2,23)21(30)25-20-12-16-11-15(7-8-18(16)26-27-20)17-13-24-28(3)19(17)14-29-9-5-4-6-10-29/h7-8,11-13H,4-6,9-10,14H2,1-3H3,(H,25,27,30).
What are the key properties of 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide?
2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide has a molecular weight of 410.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide is sourced from PubChem (CID 138587985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).