N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide

C17H22F2N4O2 — CID 166387075

IUPACN-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)N(CCNC(=O)c1cn[nH]c1)C(=O)C12C3CC(CC31)C2(F)F
InChIInChI=1S/C17H22F2N4O2/c1-9(2)23(4-3-20-14(24)10-7-21-22-8-10)15(25)16-12-5-11(6-13(12)16)17(16,18)19/h7-9,11-13H,3-6H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyPEHJQTDCZRBJSG-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.67
Rot. Bonds6

About N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide

N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 166387075) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID166387075
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC NameN-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)N(CCNC(=O)c1cn[nH]c1)C(=O)C12C3CC(CC31)C2(F)F
InChIInChI=1S/C17H22F2N4O2/c1-9(2)23(4-3-20-14(24)10-7-21-22-8-10)15(25)16-12-5-11(6-13(12)16)17(16,18)19/h7-9,11-13H,3-6H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyPEHJQTDCZRBJSG-UHFFFAOYSA-N
XLogP1.67
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide (CID 166387075) is N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide is CC(C)N(CCNC(=O)c1cn[nH]c1)C(=O)C12C3CC(CC31)C2(F)F.
What is the InChIKey of N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PEHJQTDCZRBJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-9(2)23(4-3-20-14(24)10-7-21-22-8-10)15(25)16-12-5-11(6-13(12)16)17(16,18)19/h7-9,11-13H,3-6H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide?
N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7,7-difluorotricyclo[2.2.1.02,6]heptane-1-carbonyl)-propan-2-ylamino]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166387075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).