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

C30H41FN8O3S — CID 91970884

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCNC(=S)NNC(=O)[C@@H]1CC[C@@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C30H41FN8O3S/c1-17-13-18(11-12-33-17)27-21-14-19(7-9-24(21)35-36-27)28(40)34-20-8-10-25(29(41)37-38-30(43)32-2)39(15-20)16-22-23(31)5-4-6-26(22)42-3/h4-6,11-13,19-21,24-25,27,35-36H,7-10,14-16H2,1-3H3,(H,34,40)(H,37,41)(H2,32,38,43)/t19?,20-,21?,24?,25+,27?/m1/s1
InChIKeyNJKCOGSBLUXXJB-PVACCIABSA-N
MW612.78 g/mol
LogP1.75
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970884) has the molecular formula C30H41FN8O3S and a molecular weight of 612.78 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]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,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970884
Molecular FormulaC30H41FN8O3S
Molecular Weight612.78 g/mol
Exact Mass612.30
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCNC(=S)NNC(=O)[C@@H]1CC[C@@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C30H41FN8O3S/c1-17-13-18(11-12-33-17)27-21-14-19(7-9-24(21)35-36-27)28(40)34-20-8-10-25(29(41)37-38-30(43)32-2)39(15-20)16-22-23(31)5-4-6-26(22)42-3/h4-6,11-13,19-21,24-25,27,35-36H,7-10,14-16H2,1-3H3,(H,34,40)(H,37,41)(H2,32,38,43)/t19?,20-,21?,24?,25+,27?/m1/s1
InChIKeyNJKCOGSBLUXXJB-PVACCIABSA-N
XLogP1.75
TPSA131.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]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,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970884) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]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,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]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,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is CNC(=S)NNC(=O)[C@@H]1CC[C@@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is NJKCOGSBLUXXJB-PVACCIABSA-N. The full InChI is InChI=1S/C30H41FN8O3S/c1-17-13-18(11-12-33-17)27-21-14-19(7-9-24(21)35-36-27)28(40)34-20-8-10-25(29(41)37-38-30(43)32-2)39(15-20)16-22-23(31)5-4-6-26(22)42-3/h4-6,11-13,19-21,24-25,27,35-36H,7-10,14-16H2,1-3H3,(H,34,40)(H,37,41)(H2,32,38,43)/t19?,20-,21?,24?,25+,27?/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]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 612.78 g/mol, XLogP of 1.75, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(methylcarbamothioylamino)carbamoyl]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 91970884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).