[4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

C23H28ClFN4O2 — CID 166919333

IUPAC[4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C1CCOC1)CC2)N1CCC(C2=CC=CC(F)=C(Cl)C2)CC1
InChIInChI=1S/C23H28ClFN4O2/c24-19-12-16(2-1-3-20(19)25)15-4-8-28(9-5-15)23(30)22-18-13-29(17-7-11-31-14-17)10-6-21(18)26-27-22/h1-3,15,17H,4-14H2,(H,26,27)
InChIKeyGNTDTMGIROGAAB-UHFFFAOYSA-N
MW446.95 g/mol
LogP3.72
Rot. Bonds3

About [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

[4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (PubChem CID 166919333) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
PubChem CID166919333
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Name[4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C1CCOC1)CC2)N1CCC(C2=CC=CC(F)=C(Cl)C2)CC1
InChIInChI=1S/C23H28ClFN4O2/c24-19-12-16(2-1-3-20(19)25)15-4-8-28(9-5-15)23(30)22-18-13-29(17-7-11-31-14-17)10-6-21(18)26-27-22/h1-3,15,17H,4-14H2,(H,26,27)
InChIKeyGNTDTMGIROGAAB-UHFFFAOYSA-N
XLogP3.72
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The IUPAC name of [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (CID 166919333) is [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.
What is the SMILES notation for [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The canonical SMILES for [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is O=C(c1n[nH]c2c1CN(C1CCOC1)CC2)N1CCC(C2=CC=CC(F)=C(Cl)C2)CC1.
What is the InChIKey of [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The InChIKey is GNTDTMGIROGAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c24-19-12-16(2-1-3-20(19)25)15-4-8-28(9-5-15)23(30)22-18-13-29(17-7-11-31-14-17)10-6-21(18)26-27-22/h1-3,15,17H,4-14H2,(H,26,27).
What are the key properties of [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
[4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone has a molecular weight of 446.95 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-5-fluorocyclohepta-1,3,5-trien-1-yl)piperidin-1-yl]-[5-(oxolan-3-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is sourced from PubChem (CID 166919333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).