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

C36H35F2N5O4 — CID 147383095

IUPACN-[(3R,6S)-6-[(3-fluoro-4-methoxyphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1F
InChIInChI=1S/C36H35F2N5O4/c1-21-15-22(13-14-39-21)34-27-16-23(7-8-24(27)18-40-34)35(44)42-26-9-11-31(36(45)41-25-10-12-33(47-3)30(38)17-25)43(19-26)20-28-29(37)5-4-6-32(28)46-2/h4-8,10,12-17,26,31H,9,11,18-20H2,1-3H3,(H,41,45)(H,42,44)/t26-,31+/m1/s1
InChIKeyDLJGPJAOPPEUNA-NEEKEDPPSA-N
MW639.70 g/mol
LogP5.44
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-isoindole-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-isoindole-5-carboxamide (PubChem CID 147383095) has the molecular formula C36H35F2N5O4 and a molecular weight of 639.70 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-isoindole-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-isoindole-5-carboxamide
PubChem CID147383095
Molecular FormulaC36H35F2N5O4
Molecular Weight639.70 g/mol
Exact Mass639.27
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-isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1F
InChIInChI=1S/C36H35F2N5O4/c1-21-15-22(13-14-39-21)34-27-16-23(7-8-24(27)18-40-34)35(44)42-26-9-11-31(36(45)41-25-10-12-33(47-3)30(38)17-25)43(19-26)20-28-29(37)5-4-6-32(28)46-2/h4-8,10,12-17,26,31H,9,11,18-20H2,1-3H3,(H,41,45)(H,42,44)/t26-,31+/m1/s1
InChIKeyDLJGPJAOPPEUNA-NEEKEDPPSA-N
XLogP5.44
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-isoindole-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-isoindole-5-carboxamide (CID 147383095) 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-isoindole-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-isoindole-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-isoindole-5-carboxamide is COc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)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-isoindole-5-carboxamide?
The InChIKey is DLJGPJAOPPEUNA-NEEKEDPPSA-N. The full InChI is InChI=1S/C36H35F2N5O4/c1-21-15-22(13-14-39-21)34-27-16-23(7-8-24(27)18-40-34)35(44)42-26-9-11-31(36(45)41-25-10-12-33(47-3)30(38)17-25)43(19-26)20-28-29(37)5-4-6-32(28)46-2/h4-8,10,12-17,26,31H,9,11,18-20H2,1-3H3,(H,41,45)(H,42,44)/t26-,31+/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-isoindole-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-isoindole-5-carboxamide has a molecular weight of 639.70 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 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-isoindole-5-carboxamide is sourced from PubChem (CID 147383095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).