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

C34H32F2N6O3 — CID 70652868

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]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)Nc1ccc(F)cc1
InChIInChI=1S/C34H32F2N6O3/c1-20-16-21(14-15-37-20)32-26-17-22(6-12-29(26)40-41-32)33(43)39-25-11-13-30(34(44)38-24-9-7-23(35)8-10-24)42(18-25)19-27-28(36)4-3-5-31(27)45-2/h3-10,12,14-17,25,30H,11,13,18-19H2,1-2H3,(H,38,44)(H,39,43)(H,40,41)/t25-,30+/m1/s1
InChIKeyXNYOTYDLDFLOHM-RNAHPLFWSA-N
MW610.67 g/mol
LogP5.62
Rot. Bonds8

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652868) has the molecular formula C34H32F2N6O3 and a molecular weight of 610.67 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]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-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652868
Molecular FormulaC34H32F2N6O3
Molecular Weight610.67 g/mol
Exact Mass610.25
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]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)Nc1ccc(F)cc1
InChIInChI=1S/C34H32F2N6O3/c1-20-16-21(14-15-37-20)32-26-17-22(6-12-29(26)40-41-32)33(43)39-25-11-13-30(34(44)38-24-9-7-23(35)8-10-24)42(18-25)19-27-28(36)4-3-5-31(27)45-2/h3-10,12,14-17,25,30H,11,13,18-19H2,1-2H3,(H,38,44)(H,39,43)(H,40,41)/t25-,30+/m1/s1
InChIKeyXNYOTYDLDFLOHM-RNAHPLFWSA-N
XLogP5.62
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]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-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652868) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]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-[(4-fluorophenyl)carbamoyl]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-[(4-fluorophenyl)carbamoyl]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)Nc1ccc(F)cc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is XNYOTYDLDFLOHM-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H32F2N6O3/c1-20-16-21(14-15-37-20)32-26-17-22(6-12-29(26)40-41-32)33(43)39-25-11-13-30(34(44)38-24-9-7-23(35)8-10-24)42(18-25)19-27-28(36)4-3-5-31(27)45-2/h3-10,12,14-17,25,30H,11,13,18-19H2,1-2H3,(H,38,44)(H,39,43)(H,40,41)/t25-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 610.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-fluorophenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).