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

C34H34FN7O3 — CID 70652247

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)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(C)nc1
InChIInChI=1S/C34H34FN7O3/c1-20-7-9-24(17-37-20)38-34(44)30-12-10-25(18-42(30)19-27-28(35)5-4-6-31(27)45-3)39-33(43)23-8-11-29-26(16-23)32(41-40-29)22-13-14-36-21(2)15-22/h4-9,11,13-17,25,30H,10,12,18-19H2,1-3H3,(H,38,44)(H,39,43)(H,40,41)/t25-,30+/m1/s1
InChIKeyYDIUNBKZEBIPPR-RNAHPLFWSA-N
MW607.69 g/mol
LogP5.19
Rot. Bonds8

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652247) has the molecular formula C34H34FN7O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652247
Molecular FormulaC34H34FN7O3
Molecular Weight607.69 g/mol
Exact Mass607.27
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)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(C)nc1
InChIInChI=1S/C34H34FN7O3/c1-20-7-9-24(17-37-20)38-34(44)30-12-10-25(18-42(30)19-27-28(35)5-4-6-31(27)45-3)39-33(43)23-8-11-29-26(16-23)32(41-40-29)22-13-14-36-21(2)15-22/h4-9,11,13-17,25,30H,10,12,18-19H2,1-3H3,(H,38,44)(H,39,43)(H,40,41)/t25-,30+/m1/s1
InChIKeyYDIUNBKZEBIPPR-RNAHPLFWSA-N
XLogP5.19
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652247) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)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(C)nc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is YDIUNBKZEBIPPR-RNAHPLFWSA-N. The full InChI is InChI=1S/C34H34FN7O3/c1-20-7-9-24(17-37-20)38-34(44)30-12-10-25(18-42(30)19-27-28(35)5-4-6-31(27)45-3)39-33(43)23-8-11-29-26(16-23)32(41-40-29)22-13-14-36-21(2)15-22/h4-9,11,13-17,25,30H,10,12,18-19H2,1-3H3,(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-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 607.69 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 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-[(6-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).