3-(1-ethylpyrazol-4-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

C26H37FN6O2 — CID 91970746

IUPAC3-(1-ethylpyrazol-4-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
SMILESCCn1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)CC32)cn1
InChIInChI=1S/C26H37FN6O2/c1-3-33-14-18(13-28-33)25-20-12-17(9-10-23(20)30-31-25)26(34)29-19-6-5-11-32(15-19)16-21-22(27)7-4-8-24(21)35-2/h4,7-8,13-14,17,19-20,23,25,30-31H,3,5-6,9-12,15-16H2,1-2H3,(H,29,34)/t17?,19-,20?,23?,25?/m1/s1
InChIKeyRNWSSLDBXLNLJW-MLCXVLNVSA-N
MW484.62 g/mol
LogP2.77
Rot. Bonds7

About 3-(1-ethylpyrazol-4-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

3-(1-ethylpyrazol-4-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 (PubChem CID 91970746) has the molecular formula C26H37FN6O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-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.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-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
PubChem CID91970746
Molecular FormulaC26H37FN6O2
Molecular Weight484.62 g/mol
Exact Mass484.30
IUPAC Name3-(1-ethylpyrazol-4-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
SMILESCCn1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)CC32)cn1
InChIInChI=1S/C26H37FN6O2/c1-3-33-14-18(13-28-33)25-20-12-17(9-10-23(20)30-31-25)26(34)29-19-6-5-11-32(15-19)16-21-22(27)7-4-8-24(21)35-2/h4,7-8,13-14,17,19-20,23,25,30-31H,3,5-6,9-12,15-16H2,1-2H3,(H,29,34)/t17?,19-,20?,23?,25?/m1/s1
InChIKeyRNWSSLDBXLNLJW-MLCXVLNVSA-N
XLogP2.77
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-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?
The IUPAC name of 3-(1-ethylpyrazol-4-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 91970746) is 3-(1-ethylpyrazol-4-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.
What is the SMILES notation for 3-(1-ethylpyrazol-4-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?
The canonical SMILES for 3-(1-ethylpyrazol-4-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 is CCn1cc(C2NNC3CCC(C(=O)N[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)CC32)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-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?
The InChIKey is RNWSSLDBXLNLJW-MLCXVLNVSA-N. The full InChI is InChI=1S/C26H37FN6O2/c1-3-33-14-18(13-28-33)25-20-12-17(9-10-23(20)30-31-25)26(34)29-19-6-5-11-32(15-19)16-21-22(27)7-4-8-24(21)35-2/h4,7-8,13-14,17,19-20,23,25,30-31H,3,5-6,9-12,15-16H2,1-2H3,(H,29,34)/t17?,19-,20?,23?,25?/m1/s1.
What are the key properties of 3-(1-ethylpyrazol-4-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?
3-(1-ethylpyrazol-4-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 has a molecular weight of 484.62 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-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 is sourced from PubChem (CID 91970746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).