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

C35H43FN6O3 — CID 70652330

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCCC[C@@H](C)CNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C35H43FN6O3/c1-5-6-8-22(2)19-38-35(44)31-14-12-26(20-42(31)21-28-29(36)9-7-10-32(28)45-4)39-34(43)25-11-13-30-27(18-25)33(41-40-30)24-15-16-37-23(3)17-24/h7,9-11,13,15-18,22,26,31H,5-6,8,12,14,19-21H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)/t22-,26-,31+/m1/s1
InChIKeyCUMKKVXTDBCMEA-VFXDQDQSSA-N
MW614.77 g/mol
LogP5.79
Rot. Bonds12

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652330) has the molecular formula C35H43FN6O3 and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]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-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652330
Molecular FormulaC35H43FN6O3
Molecular Weight614.77 g/mol
Exact Mass614.34
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCCC[C@@H](C)CNC(=O)[C@@H]1CC[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C35H43FN6O3/c1-5-6-8-22(2)19-38-35(44)31-14-12-26(20-42(31)21-28-29(36)9-7-10-32(28)45-4)39-34(43)25-11-13-30-27(18-25)33(41-40-30)24-15-16-37-23(3)17-24/h7,9-11,13,15-18,22,26,31H,5-6,8,12,14,19-21H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)/t22-,26-,31+/m1/s1
InChIKeyCUMKKVXTDBCMEA-VFXDQDQSSA-N
XLogP5.79
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 55.79
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-[[(2R)-2-methylhexyl]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-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652330) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]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-[[(2R)-2-methylhexyl]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-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is CCCC[C@@H](C)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-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is CUMKKVXTDBCMEA-VFXDQDQSSA-N. The full InChI is InChI=1S/C35H43FN6O3/c1-5-6-8-22(2)19-38-35(44)31-14-12-26(20-42(31)21-28-29(36)9-7-10-32(28)45-4)39-34(43)25-11-13-30-27(18-25)33(41-40-30)24-15-16-37-23(3)17-24/h7,9-11,13,15-18,22,26,31H,5-6,8,12,14,19-21H2,1-4H3,(H,38,44)(H,39,43)(H,40,41)/t22-,26-,31+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 614.77 g/mol, XLogP of 5.79, 12 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-[[(2R)-2-methylhexyl]carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).