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

C26H34FN5O2 — CID 91970715

IUPACN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C26H34FN5O2/c1-34-24-14-17(10-11-28-24)25-21-13-18(8-9-23(21)30-31-25)26(33)29-20-6-4-12-32(16-20)15-19-5-2-3-7-22(19)27/h2-3,5,7,10-11,14,18,20-21,23,25,30-31H,4,6,8-9,12-13,15-16H2,1H3,(H,29,33)/t18?,20-,21?,23?,25?/m1/s1
InChIKeyXTFLYYWTWFJIGZ-VVDFLYDXSA-N
MW467.59 g/mol
LogP2.94
Rot. Bonds6

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

N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970715) 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-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970715
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC NameN-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccn1
InChIInChI=1S/C26H34FN5O2/c1-34-24-14-17(10-11-28-24)25-21-13-18(8-9-23(21)30-31-25)26(33)29-20-6-4-12-32(16-20)15-19-5-2-3-7-22(19)27/h2-3,5,7,10-11,14,18,20-21,23,25,30-31H,4,6,8-9,12-13,15-16H2,1H3,(H,29,33)/t18?,20-,21?,23?,25?/m1/s1
InChIKeyXTFLYYWTWFJIGZ-VVDFLYDXSA-N
XLogP2.94
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970668
N-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970741
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970740
3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970799
3-(1-benzofuran-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970731
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970761
3-(4-cyanophenyl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970736
N-[(1R,3S)-3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-propan-2-yloxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 129010661
N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970756
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2,2,2-trifluoroethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970887
2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]acetamide
CID 118792938

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970715) is N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-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-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-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-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)CC32)ccn1.
What is the InChIKey of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is XTFLYYWTWFJIGZ-VVDFLYDXSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-34-24-14-17(10-11-28-24)25-21-13-18(8-9-23(21)30-31-25)26(33)29-20-6-4-12-32(16-20)15-19-5-2-3-7-22(19)27/h2-3,5,7,10-11,14,18,20-21,23,25,30-31H,4,6,8-9,12-13,15-16H2,1H3,(H,29,33)/t18?,20-,21?,23?,25?/m1/s1.
What are the key properties of N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-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 2.94, 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-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).