4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

C22H32FN5O2 — CID 70308871

IUPAC4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESCC(C)CC(C)N1CCC(NC(=O)c2[nH]ncc2NC(=O)C2=CC=C(F)CC2)CC1
InChIInChI=1S/C22H32FN5O2/c1-14(2)12-15(3)28-10-8-18(9-11-28)25-22(30)20-19(13-24-27-20)26-21(29)16-4-6-17(23)7-5-16/h4,6,13-15,18H,5,7-12H2,1-3H3,(H,24,27)(H,25,30)(H,26,29)
InChIKeyGRPOADLPKCKRQV-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.55
Rot. Bonds7

About 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 70308871) has the molecular formula C22H32FN5O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID70308871
Molecular FormulaC22H32FN5O2
Molecular Weight417.53 g/mol
Exact Mass417.25
IUPAC Name4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESCC(C)CC(C)N1CCC(NC(=O)c2[nH]ncc2NC(=O)C2=CC=C(F)CC2)CC1
InChIInChI=1S/C22H32FN5O2/c1-14(2)12-15(3)28-10-8-18(9-11-28)25-22(30)20-19(13-24-27-20)26-21(29)16-4-6-17(23)7-5-16/h4,6,13-15,18H,5,7-12H2,1-3H3,(H,24,27)(H,25,30)(H,26,29)
InChIKeyGRPOADLPKCKRQV-UHFFFAOYSA-N
XLogP3.55
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 70308871) is 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide is CC(C)CC(C)N1CCC(NC(=O)c2[nH]ncc2NC(=O)C2=CC=C(F)CC2)CC1.
What is the InChIKey of 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is GRPOADLPKCKRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2/c1-14(2)12-15(3)28-10-8-18(9-11-28)25-22(30)20-19(13-24-27-20)26-21(29)16-4-6-17(23)7-5-16/h4,6,13-15,18H,5,7-12H2,1-3H3,(H,24,27)(H,25,30)(H,26,29).
What are the key properties of 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70308871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).