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

C28H30FN7O3 — CID 56591383

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NN
InChIInChI=1S/C28H30FN7O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)34-35-26)27(37)32-19-7-9-24(28(38)33-30)36(14-19)15-21-22(29)4-3-5-25(21)39-2/h3-6,8,10-13,19,24H,7,9,14-15,30H2,1-2H3,(H,32,37)(H,33,38)(H,34,35)/t19-,24+/m1/s1
InChIKeyMEAGXPLLLCHWCX-DVECYGJZSA-N
MW531.59 g/mol
LogP2.83
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591383) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591383
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NN
InChIInChI=1S/C28H30FN7O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)34-35-26)27(37)32-19-7-9-24(28(38)33-30)36(14-19)15-21-22(29)4-3-5-25(21)39-2/h3-6,8,10-13,19,24H,7,9,14-15,30H2,1-2H3,(H,32,37)(H,33,38)(H,34,35)/t19-,24+/m1/s1
InChIKeyMEAGXPLLLCHWCX-DVECYGJZSA-N
XLogP2.83
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591383) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NN.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is MEAGXPLLLCHWCX-DVECYGJZSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-16-12-17(10-11-31-16)26-20-13-18(6-8-23(20)34-35-26)27(37)32-19-7-9-24(28(38)33-30)36(14-19)15-21-22(29)4-3-5-25(21)39-2/h3-6,8,10-13,19,24H,7,9,14-15,30H2,1-2H3,(H,32,37)(H,33,38)(H,34,35)/t19-,24+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydrazinecarbonyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).