N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide

C22H27F2N5O3 — CID 163294654

IUPACN-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC(F)(F)CC4)CC3)[nH]n2)ccn1
InChIInChI=1S/C22H27F2N5O3/c1-32-19-12-15(4-9-25-19)17-13-18(28-27-17)21(31)29-10-5-14(6-11-29)20(30)26-16-2-7-22(23,24)8-3-16/h4,9,12-14,16H,2-3,5-8,10-11H2,1H3,(H,26,30)(H,27,28)
InChIKeyKBGUZVUWNPIGIQ-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.03
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide

N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 163294654) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
PubChem CID163294654
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC NameN-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC(F)(F)CC4)CC3)[nH]n2)ccn1
InChIInChI=1S/C22H27F2N5O3/c1-32-19-12-15(4-9-25-19)17-13-18(28-27-17)21(31)29-10-5-14(6-11-29)20(30)26-16-2-7-22(23,24)8-3-16/h4,9,12-14,16H,2-3,5-8,10-11H2,1H3,(H,26,30)(H,27,28)
InChIKeyKBGUZVUWNPIGIQ-UHFFFAOYSA-N
XLogP3.03
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide (CID 163294654) is N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3CCC(C(=O)NC4CCC(F)(F)CC4)CC3)[nH]n2)ccn1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
The InChIKey is KBGUZVUWNPIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-32-19-12-15(4-9-25-19)17-13-18(28-27-17)21(31)29-10-5-14(6-11-29)20(30)26-16-2-7-22(23,24)8-3-16/h4,9,12-14,16H,2-3,5-8,10-11H2,1H3,(H,26,30)(H,27,28).
What are the key properties of N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide?
N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 163294654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).