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

C34H46FN7O3 — CID 91970862

IUPACN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H46FN7O3/c1-5-41(6-2)34(44)30-15-12-24(19-42(30)20-26-27(35)8-7-9-31(26)45-4)36-33(43)22-11-14-29-25(17-22)32(38-37-29)21-10-13-28-23(16-21)18-40(3)39-28/h7-10,13,16,18,22,24-25,29-30,32,37-38H,5-6,11-12,14-15,17,19-20H2,1-4H3,(H,36,43)/t22?,24-,25?,29?,30+,32?/m1/s1
InChIKeyBCMRODPVAOKZCY-UWJFFKKWSA-N
MW619.79 g/mol
LogP3.67
Rot. Bonds9

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

N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970862) has the molecular formula C34H46FN7O3 and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970862
Molecular FormulaC34H46FN7O3
Molecular Weight619.79 g/mol
Exact Mass619.36
IUPAC NameN-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C34H46FN7O3/c1-5-41(6-2)34(44)30-15-12-24(19-42(30)20-26-27(35)8-7-9-31(26)45-4)36-33(43)22-11-14-29-25(17-22)32(38-37-29)21-10-13-28-23(16-21)18-40(3)39-28/h7-10,13,16,18,22,24-25,29-30,32,37-38H,5-6,11-12,14-15,17,19-20H2,1-4H3,(H,36,43)/t22?,24-,25?,29?,30+,32?/m1/s1
InChIKeyBCMRODPVAOKZCY-UWJFFKKWSA-N
XLogP3.67
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.79
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970862) is N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is CCN(CC)C(=O)[C@@H]1CC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is BCMRODPVAOKZCY-UWJFFKKWSA-N. The full InChI is InChI=1S/C34H46FN7O3/c1-5-41(6-2)34(44)30-15-12-24(19-42(30)20-26-27(35)8-7-9-31(26)45-4)36-33(43)22-11-14-29-25(17-22)32(38-37-29)21-10-13-28-23(16-21)18-40(3)39-28/h7-10,13,16,18,22,24-25,29-30,32,37-38H,5-6,11-12,14-15,17,19-20H2,1-4H3,(H,36,43)/t22?,24-,25?,29?,30+,32?/m1/s1.
What are the key properties of N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 619.79 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(diethylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).