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

C35H35FN6O4 — CID 89499199

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]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)cc1
InChIInChI=1S/C35H35FN6O4/c1-21-17-22(15-16-37-21)33-27-18-23(7-13-30(27)40-41-33)34(43)39-25-10-14-31(35(44)38-24-8-11-26(45-2)12-9-24)42(19-25)20-28-29(36)5-4-6-32(28)46-3/h4-9,11-13,15-18,25,31H,10,14,19-20H2,1-3H3,(H,38,44)(H,39,43)(H,40,41)/t25-,31+/m1/s1
InChIKeyROBZIPSGEAKWCS-NJHZRGNWSA-N
MW622.70 g/mol
LogP5.49
Rot. Bonds9

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 89499199) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)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-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID89499199
Molecular FormulaC35H35FN6O4
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]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)cc1
InChIInChI=1S/C35H35FN6O4/c1-21-17-22(15-16-37-21)33-27-18-23(7-13-30(27)40-41-33)34(43)39-25-10-14-31(35(44)38-24-8-11-26(45-2)12-9-24)42(19-25)20-28-29(36)5-4-6-32(28)46-3/h4-9,11-13,15-18,25,31H,10,14,19-20H2,1-3H3,(H,38,44)(H,39,43)(H,40,41)/t25-,31+/m1/s1
InChIKeyROBZIPSGEAKWCS-NJHZRGNWSA-N
XLogP5.49
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]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-[(4-methoxyphenyl)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-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 89499199) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)carbamoyl]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)cc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is ROBZIPSGEAKWCS-NJHZRGNWSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-21-17-22(15-16-37-21)33-27-18-23(7-13-30(27)40-41-33)34(43)39-25-10-14-31(35(44)38-24-8-11-26(45-2)12-9-24)42(19-25)20-28-29(36)5-4-6-32(28)46-3/h4-9,11-13,15-18,25,31H,10,14,19-20H2,1-3H3,(H,38,44)(H,39,43)(H,40,41)/t25-,31+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 622.70 g/mol, XLogP of 5.49, 9 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-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89499199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).