N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C25H32FN5O2 — CID 77391888

IUPACN-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NN4CCCC(Oc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C25H32FN5O2/c1-16-13-17(10-11-27-16)24-20-14-18(8-9-22(20)28-29-24)25(32)30-31-12-4-5-19(15-31)33-23-7-3-2-6-21(23)26/h2-3,6-7,10-11,13,18-20,22,24,28-29H,4-5,8-9,12,14-15H2,1H3,(H,30,32)
InChIKeyJZLNVZZDRJKUQN-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.04
Rot. Bonds5

About N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 77391888) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID77391888
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC NameN-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCc1cc(C2NNC3CCC(C(=O)NN4CCCC(Oc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C25H32FN5O2/c1-16-13-17(10-11-27-16)24-20-14-18(8-9-22(20)28-29-24)25(32)30-31-12-4-5-19(15-31)33-23-7-3-2-6-21(23)26/h2-3,6-7,10-11,13,18-20,22,24,28-29H,4-5,8-9,12,14-15H2,1H3,(H,30,32)
InChIKeyJZLNVZZDRJKUQN-UHFFFAOYSA-N
XLogP3.04
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 77391888) is N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cc1cc(C2NNC3CCC(C(=O)NN4CCCC(Oc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is JZLNVZZDRJKUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-16-13-17(10-11-27-16)24-20-14-18(8-9-22(20)28-29-24)25(32)30-31-12-4-5-19(15-31)33-23-7-3-2-6-21(23)26/h2-3,6-7,10-11,13,18-20,22,24,28-29H,4-5,8-9,12,14-15H2,1H3,(H,30,32).
What are the key properties of N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenoxy)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 77391888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).