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

C36H45FN6O3 — CID 70652804

IUPACN-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C36H45FN6O3/c1-5-7-18-42(19-8-6-2)36(45)32-15-13-27(22-43(32)23-29-30(37)10-9-11-33(29)46-4)39-35(44)26-12-14-31-28(21-26)34(41-40-31)25-16-17-38-24(3)20-25/h9-12,14,16-17,20-21,27,32H,5-8,13,15,18-19,22-23H2,1-4H3,(H,39,44)(H,40,41)/t27-,32+/m1/s1
InChIKeyFZDLKLABGKMAQF-ZUKKLESISA-N
MW628.79 g/mol
LogP6.27
Rot. Bonds13

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

N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652804) has the molecular formula C36H45FN6O3 and a molecular weight of 628.79 g/mol. Its IUPAC name is N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652804
Molecular FormulaC36H45FN6O3
Molecular Weight628.79 g/mol
Exact Mass628.35
IUPAC NameN-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C36H45FN6O3/c1-5-7-18-42(19-8-6-2)36(45)32-15-13-27(22-43(32)23-29-30(37)10-9-11-33(29)46-4)39-35(44)26-12-14-31-28(21-26)34(41-40-31)25-16-17-38-24(3)20-25/h9-12,14,16-17,20-21,27,32H,5-8,13,15,18-19,22-23H2,1-4H3,(H,39,44)(H,40,41)/t27-,32+/m1/s1
InChIKeyFZDLKLABGKMAQF-ZUKKLESISA-N
XLogP6.27
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652804) is N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is CCCCN(CCCC)C(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is FZDLKLABGKMAQF-ZUKKLESISA-N. The full InChI is InChI=1S/C36H45FN6O3/c1-5-7-18-42(19-8-6-2)36(45)32-15-13-27(22-43(32)23-29-30(37)10-9-11-33(29)46-4)39-35(44)26-12-14-31-28(21-26)34(41-40-31)25-16-17-38-24(3)20-25/h9-12,14,16-17,20-21,27,32H,5-8,13,15,18-19,22-23H2,1-4H3,(H,39,44)(H,40,41)/t27-,32+/m1/s1.
What are the key properties of N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 628.79 g/mol, XLogP of 6.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(dibutylcarbamoyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).