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

C35H34F2N6O4 — CID 70652332

IUPACN-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1F
InChIInChI=1S/C35H34F2N6O4/c1-20-15-21(13-14-38-20)33-25-16-22(7-10-29(25)41-42-33)34(44)40-24-8-11-30(35(45)39-23-9-12-32(47-3)28(37)17-23)43(18-24)19-26-27(36)5-4-6-31(26)46-2/h4-7,9-10,12-17,24,30H,8,11,18-19H2,1-3H3,(H,39,45)(H,40,44)(H,41,42)/t24-,30+/m1/s1
InChIKeyYLCYDGQQQDNJAT-HLADLETHSA-N
MW640.69 g/mol
LogP5.63
Rot. Bonds9

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

N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652332) has the molecular formula C35H34F2N6O4 and a molecular weight of 640.69 g/mol. Its IUPAC name is N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-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-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652332
Molecular FormulaC35H34F2N6O4
Molecular Weight640.69 g/mol
Exact Mass640.26
IUPAC NameN-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1F
InChIInChI=1S/C35H34F2N6O4/c1-20-15-21(13-14-38-20)33-25-16-22(7-10-29(25)41-42-33)34(44)40-24-8-11-30(35(45)39-23-9-12-32(47-3)28(37)17-23)43(18-24)19-26-27(36)5-4-6-31(26)46-2/h4-7,9-10,12-17,24,30H,8,11,18-19H2,1-3H3,(H,39,45)(H,40,44)(H,41,42)/t24-,30+/m1/s1
InChIKeyYLCYDGQQQDNJAT-HLADLETHSA-N
XLogP5.63
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-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-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652332) is N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-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-[(3-fluoro-4-methoxyphenyl)carbamoyl]-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-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1F.
What is the InChIKey of N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is YLCYDGQQQDNJAT-HLADLETHSA-N. The full InChI is InChI=1S/C35H34F2N6O4/c1-20-15-21(13-14-38-20)33-25-16-22(7-10-29(25)41-42-33)34(44)40-24-8-11-30(35(45)39-23-9-12-32(47-3)28(37)17-23)43(18-24)19-26-27(36)5-4-6-31(26)46-2/h4-7,9-10,12-17,24,30H,8,11,18-19H2,1-3H3,(H,39,45)(H,40,44)(H,41,42)/t24-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 640.69 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).