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

C26H34FN5O2 — CID 91970777

IUPACN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccc1=O
InChIInChI=1S/C26H34FN5O2/c1-31-14-19(9-11-24(31)33)25-21-13-17(8-10-23(21)29-30-25)26(34)28-20-6-4-12-32(16-20)15-18-5-2-3-7-22(18)27/h2-3,5,7,9,11,14,17,20-21,23,25,29-30H,4,6,8,10,12-13,15-16H2,1H3,(H,28,34)/t17?,20-,21?,23?,25?/m1/s1
InChIKeyYBHJLXHLDAHYJP-VRJDOBBUSA-N
MW467.59 g/mol
LogP2.24
Rot. Bonds5

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

N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970777) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970777
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCn1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccc1=O
InChIInChI=1S/C26H34FN5O2/c1-31-14-19(9-11-24(31)33)25-21-13-17(8-10-23(21)29-30-25)26(34)28-20-6-4-12-32(16-20)15-18-5-2-3-7-22(18)27/h2-3,5,7,9,11,14,17,20-21,23,25,29-30H,4,6,8,10,12-13,15-16H2,1H3,(H,28,34)/t17?,20-,21?,23?,25?/m1/s1
InChIKeyYBHJLXHLDAHYJP-VRJDOBBUSA-N
XLogP2.24
TPSA78.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.24
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-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970777) is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is Cn1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccc1=O.
What is the InChIKey of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is YBHJLXHLDAHYJP-VRJDOBBUSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-31-14-19(9-11-24(31)33)25-21-13-17(8-10-23(21)29-30-25)26(34)28-20-6-4-12-32(16-20)15-18-5-2-3-7-22(18)27/h2-3,5,7,9,11,14,17,20-21,23,25,29-30H,4,6,8,10,12-13,15-16H2,1H3,(H,28,34)/t17?,20-,21?,23?,25?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).