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

C28H38FN5O2 — CID 77391897

IUPACN-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOCC1(Cc2ccccc2F)CCCN(NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1
InChIInChI=1S/C28H38FN5O2/c1-19-14-20(10-12-30-19)26-23-15-21(8-9-25(23)31-32-26)27(35)33-34-13-5-11-28(17-34,18-36-2)16-22-6-3-4-7-24(22)29/h3-4,6-7,10,12,14,21,23,25-26,31-32H,5,8-9,11,13,15-18H2,1-2H3,(H,33,35)
InChIKeyGZOGDEPLZUJXBO-UHFFFAOYSA-N
MW495.64 g/mol
LogP3.47
Rot. Bonds7

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

N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 77391897) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)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-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID77391897
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOCC1(Cc2ccccc2F)CCCN(NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1
InChIInChI=1S/C28H38FN5O2/c1-19-14-20(10-12-30-19)26-23-15-21(8-9-25(23)31-32-26)27(35)33-34-13-5-11-28(17-34,18-36-2)16-22-6-3-4-7-24(22)29/h3-4,6-7,10,12,14,21,23,25-26,31-32H,5,8-9,11,13,15-18H2,1-2H3,(H,33,35)
InChIKeyGZOGDEPLZUJXBO-UHFFFAOYSA-N
XLogP3.47
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)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-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 77391897) is N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)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-fluorophenyl)methyl]-3-(methoxymethyl)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-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COCC1(Cc2ccccc2F)CCCN(NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is GZOGDEPLZUJXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-19-14-20(10-12-30-19)26-23-15-21(8-9-25(23)31-32-26)27(35)33-34-13-5-11-28(17-34,18-36-2)16-22-6-3-4-7-24(22)29/h3-4,6-7,10,12,14,21,23,25-26,31-32H,5,8-9,11,13,15-18H2,1-2H3,(H,33,35).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)piperidin-1-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)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 495.64 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-3-(methoxymethyl)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 77391897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).