6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide

C26H30FN5O — CID 67268004

IUPAC6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(Cc2cnn3c2CCCCC3)CC1)c1ccc(-c2cccc(F)c2)nc1
InChIInChI=1S/C26H30FN5O/c27-22-6-4-5-19(15-22)24-9-8-20(16-28-24)26(33)30-23-10-13-31(14-11-23)18-21-17-29-32-12-3-1-2-7-25(21)32/h4-6,8-9,15-17,23H,1-3,7,10-14,18H2,(H,30,33)
InChIKeyHRRZZMDLIDFLTR-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.20
Rot. Bonds5

About 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide

6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 67268004) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID67268004
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(Cc2cnn3c2CCCCC3)CC1)c1ccc(-c2cccc(F)c2)nc1
InChIInChI=1S/C26H30FN5O/c27-22-6-4-5-19(15-22)24-9-8-20(16-28-24)26(33)30-23-10-13-31(14-11-23)18-21-17-29-32-12-3-1-2-7-25(21)32/h4-6,8-9,15-17,23H,1-3,7,10-14,18H2,(H,30,33)
InChIKeyHRRZZMDLIDFLTR-UHFFFAOYSA-N
XLogP4.20
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide (CID 67268004) is 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide is O=C(NC1CCN(Cc2cnn3c2CCCCC3)CC1)c1ccc(-c2cccc(F)c2)nc1.
What is the InChIKey of 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is HRRZZMDLIDFLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c27-22-6-4-5-19(15-22)24-9-8-20(16-28-24)26(33)30-23-10-13-31(14-11-23)18-21-17-29-32-12-3-1-2-7-25(21)32/h4-6,8-9,15-17,23H,1-3,7,10-14,18H2,(H,30,33).
What are the key properties of 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide?
6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67268004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).