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

C29H31FN6O3 — CID 70652195

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C29H31FN6O3/c1-17-13-18(11-12-32-17)27-21-14-19(7-9-24(21)34-35-27)28(37)33-20-8-10-25(29(38)31-2)36(15-20)16-22-23(30)5-4-6-26(22)39-3/h4-7,9,11-14,20,25H,8,10,15-16H2,1-3H3,(H,31,38)(H,33,37)(H,34,35)/t20-,25+/m1/s1
InChIKeyPYLVRFXZEXLPCQ-NLFFAJNJSA-N
MW530.60 g/mol
LogP3.59
Rot. Bonds7

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652195) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652195
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C29H31FN6O3/c1-17-13-18(11-12-32-17)27-21-14-19(7-9-24(21)34-35-27)28(37)33-20-8-10-25(29(38)31-2)36(15-20)16-22-23(30)5-4-6-26(22)39-3/h4-7,9,11-14,20,25H,8,10,15-16H2,1-3H3,(H,31,38)(H,33,37)(H,34,35)/t20-,25+/m1/s1
InChIKeyPYLVRFXZEXLPCQ-NLFFAJNJSA-N
XLogP3.59
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652195) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is CNC(=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)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is PYLVRFXZEXLPCQ-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-17-13-18(11-12-32-17)27-21-14-19(7-9-24(21)34-35-27)28(37)33-20-8-10-25(29(38)31-2)36(15-20)16-22-23(30)5-4-6-26(22)39-3/h4-7,9,11-14,20,25H,8,10,15-16H2,1-3H3,(H,31,38)(H,33,37)(H,34,35)/t20-,25+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).