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

C32H43FN6O4 — CID 91970679

IUPACN-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)NOCC1CC1
InChIInChI=1S/C32H43FN6O4/c1-19-14-21(12-13-34-19)30-24-15-22(8-10-27(24)36-37-30)31(40)35-23-9-11-28(32(41)38-43-18-20-6-7-20)39(16-23)17-25-26(33)4-3-5-29(25)42-2/h3-5,12-14,20,22-24,27-28,30,36-37H,6-11,15-18H2,1-2H3,(H,35,40)(H,38,41)/t22?,23-,24?,27?,28+,30?/m1/s1
InChIKeyGEWRKUAZPCYBCU-AGEWMLDPSA-N
MW594.73 g/mol
LogP3.08
Rot. Bonds10

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

N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970679) has the molecular formula C32H43FN6O4 and a molecular weight of 594.73 g/mol. Its IUPAC name is N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970679
Molecular FormulaC32H43FN6O4
Molecular Weight594.73 g/mol
Exact Mass594.33
IUPAC NameN-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)NOCC1CC1
InChIInChI=1S/C32H43FN6O4/c1-19-14-21(12-13-34-19)30-24-15-22(8-10-27(24)36-37-30)31(40)35-23-9-11-28(32(41)38-43-18-20-6-7-20)39(16-23)17-25-26(33)4-3-5-29(25)42-2/h3-5,12-14,20,22-24,27-28,30,36-37H,6-11,15-18H2,1-2H3,(H,35,40)(H,38,41)/t22?,23-,24?,27?,28+,30?/m1/s1
InChIKeyGEWRKUAZPCYBCU-AGEWMLDPSA-N
XLogP3.08
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970679) is N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccnc(C)c4)C3C2)CC[C@H]1C(=O)NOCC1CC1.
What is the InChIKey of N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is GEWRKUAZPCYBCU-AGEWMLDPSA-N. The full InChI is InChI=1S/C32H43FN6O4/c1-19-14-21(12-13-34-19)30-24-15-22(8-10-27(24)36-37-30)31(40)35-23-9-11-28(32(41)38-43-18-20-6-7-20)39(16-23)17-25-26(33)4-3-5-29(25)42-2/h3-5,12-14,20,22-24,27-28,30,36-37H,6-11,15-18H2,1-2H3,(H,35,40)(H,38,41)/t22?,23-,24?,27?,28+,30?/m1/s1.
What are the key properties of N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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 594.73 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(cyclopropylmethoxycarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]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 91970679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).