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

C30H33FN6O4 — CID 70652806

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)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)NCCO
InChIInChI=1S/C30H33FN6O4/c1-18-14-19(10-11-32-18)28-22-15-20(6-8-25(22)35-36-28)29(39)34-21-7-9-26(30(40)33-12-13-38)37(16-21)17-23-24(31)4-3-5-27(23)41-2/h3-6,8,10-11,14-15,21,26,38H,7,9,12-13,16-17H2,1-2H3,(H,33,40)(H,34,39)(H,35,36)/t21-,26+/m1/s1
InChIKeyPWDFPEXZAAOPDB-RLWLMLJZSA-N
MW560.63 g/mol
LogP2.95
Rot. Bonds9

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652806) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652806
Molecular FormulaC30H33FN6O4
Molecular Weight560.63 g/mol
Exact Mass560.25
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)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)NCCO
InChIInChI=1S/C30H33FN6O4/c1-18-14-19(10-11-32-18)28-22-15-20(6-8-25(22)35-36-28)29(39)34-21-7-9-26(30(40)33-12-13-38)37(16-21)17-23-24(31)4-3-5-27(23)41-2/h3-6,8,10-11,14-15,21,26,38H,7,9,12-13,16-17H2,1-2H3,(H,33,40)(H,34,39)(H,35,36)/t21-,26+/m1/s1
InChIKeyPWDFPEXZAAOPDB-RLWLMLJZSA-N
XLogP2.95
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652806) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)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-(2-hydroxyethylcarbamoyl)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)NCCO.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is PWDFPEXZAAOPDB-RLWLMLJZSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-18-14-19(10-11-32-18)28-22-15-20(6-8-25(22)35-36-28)29(39)34-21-7-9-26(30(40)33-12-13-38)37(16-21)17-23-24(31)4-3-5-27(23)41-2/h3-6,8,10-11,14-15,21,26,38H,7,9,12-13,16-17H2,1-2H3,(H,33,40)(H,34,39)(H,35,36)/t21-,26+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 2.95, 9 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-(2-hydroxyethylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).