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

C27H36FN5O2 — CID 91970723

IUPACN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1
InChIInChI=1S/C27H36FN5O2/c1-17-13-18(10-11-29-17)26-21-14-19(8-9-24(21)31-32-26)27(34)30-20-5-4-12-33(15-20)16-22-23(28)6-3-7-25(22)35-2/h3,6-7,10-11,13,19-21,24,26,31-32H,4-5,8-9,12,14-16H2,1-2H3,(H,30,34)/t19?,20-,21?,24?,26?/m1/s1
InChIKeyGDOVGRQNZCMLTE-DVLOHREMSA-N
MW481.62 g/mol
LogP3.25
Rot. Bonds6

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

N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970723) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970723
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC NameN-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1
InChIInChI=1S/C27H36FN5O2/c1-17-13-18(10-11-29-17)26-21-14-19(8-9-24(21)31-32-26)27(34)30-20-5-4-12-33(15-20)16-22-23(28)6-3-7-25(22)35-2/h3,6-7,10-11,13,19-21,24,26,31-32H,4-5,8-9,12,14-16H2,1-2H3,(H,30,34)/t19?,20-,21?,24?,26?/m1/s1
InChIKeyGDOVGRQNZCMLTE-DVLOHREMSA-N
XLogP3.25
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970723) is N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-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-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)C1.
What is the InChIKey of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is GDOVGRQNZCMLTE-DVLOHREMSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-17-13-18(10-11-29-17)26-21-14-19(8-9-24(21)31-32-26)27(34)30-20-5-4-12-33(15-20)16-22-23(28)6-3-7-25(22)35-2/h3,6-7,10-11,13,19-21,24,26,31-32H,4-5,8-9,12,14-16H2,1-2H3,(H,30,34)/t19?,20-,21?,24?,26?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).