(4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane

C22H31ClF2N6O2 — CID 168987913

IUPAC(4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane
SMILESCC.CN(C)C(=O)Cl.O=C(c1ccc(-n2ncc3c2CCNC3)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H19F2N5O.C3H6ClNO.C2H6/c18-17(19)4-7-23(8-5-17)16(25)12-1-2-15(21-10-12)24-14-3-6-20-9-13(14)11-22-24;1-5(2)3(4)6;1-2/h1-2,10-11,20H,3-9H2;1-2H3;1-2H3
InChIKeyNMSAWNYQZZMHHC-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.72
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane

(4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane (PubChem CID 168987913) has the molecular formula C22H31ClF2N6O2 and a molecular weight of 484.98 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane
PubChem CID168987913
Molecular FormulaC22H31ClF2N6O2
Molecular Weight484.98 g/mol
Exact Mass484.22
IUPAC Name(4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane
SMILESCC.CN(C)C(=O)Cl.O=C(c1ccc(-n2ncc3c2CCNC3)nc1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H19F2N5O.C3H6ClNO.C2H6/c18-17(19)4-7-23(8-5-17)16(25)12-1-2-15(21-10-12)24-14-3-6-20-9-13(14)11-22-24;1-5(2)3(4)6;1-2/h1-2,10-11,20H,3-9H2;1-2H3;1-2H3
InChIKeyNMSAWNYQZZMHHC-UHFFFAOYSA-N
XLogP3.72
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane with MolForge

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Related Compounds

(4,4-difluoropiperidin-1-yl)-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 110090789
[6-(5-bromoindazol-1-yl)-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 168987901
(4,4-difluoropiperidin-1-yl)-[6-(5-morpholin-4-ylindazol-1-yl)-3-pyridinyl]methanone
CID 168987891
(4,4-difluoropiperidin-1-yl)-[6-(5-methoxyindazol-2-yl)-3-pyridinyl]methanone
CID 168987929
(4,4-difluoropiperidin-1-yl)-[6-(3-ethylphenyl)-3-pyridinyl]methanone
CID 123839744
(4,4-difluoropiperidin-1-yl)-[4-[6-(dimethylamino)pyrazin-2-yl]phenyl]methanone
CID 122563535
(4,4-difluoropiperidin-1-yl)-(5-fluoro-6-methyl-3-pyridinyl)methanone
CID 168987947
1-[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529527
[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 86981441
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone
CID 56820288
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 125003277

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane (CID 168987913) is (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane is CC.CN(C)C(=O)Cl.O=C(c1ccc(-n2ncc3c2CCNC3)nc1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane?
The InChIKey is NMSAWNYQZZMHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O.C3H6ClNO.C2H6/c18-17(19)4-7-23(8-5-17)16(25)12-1-2-15(21-10-12)24-14-3-6-20-9-13(14)11-22-24;1-5(2)3(4)6;1-2/h1-2,10-11,20H,3-9H2;1-2H3;1-2H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane?
(4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane has a molecular weight of 484.98 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[6-(4,5,6,7-tetrahydropyrazolo[4,5-c]pyridin-1-yl)-3-pyridinyl]methanone;N,N-dimethylcarbamoyl chloride;ethane is sourced from PubChem (CID 168987913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).