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

C36H37FN6O3 — CID 70652381

IUPACN-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C36H37FN6O3/c1-21-8-11-30(22(2)16-21)40-36(45)32-13-10-26(19-43(32)20-28-29(37)6-5-7-33(28)46-4)39-35(44)25-9-12-31-27(18-25)34(42-41-31)24-14-15-38-23(3)17-24/h5-9,11-12,14-18,26,32H,10,13,19-20H2,1-4H3,(H,39,44)(H,40,45)(H,41,42)/t26-,32+/m1/s1
InChIKeyMEAMTSUTDFNTRZ-DICHSLLOSA-N
MW620.73 g/mol
LogP6.10
Rot. Bonds8

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

N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652381) has the molecular formula C36H37FN6O3 and a molecular weight of 620.73 g/mol. Its IUPAC name is N-[(3R,6S)-6-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652381
Molecular FormulaC36H37FN6O3
Molecular Weight620.73 g/mol
Exact Mass620.29
IUPAC NameN-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C36H37FN6O3/c1-21-8-11-30(22(2)16-21)40-36(45)32-13-10-26(19-43(32)20-28-29(37)6-5-7-33(28)46-4)39-35(44)25-9-12-31-27(18-25)34(42-41-31)24-14-15-38-23(3)17-24/h5-9,11-12,14-18,26,32H,10,13,19-20H2,1-4H3,(H,39,44)(H,40,45)(H,41,42)/t26-,32+/m1/s1
InChIKeyMEAMTSUTDFNTRZ-DICHSLLOSA-N
XLogP6.10
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652381) is N-[(3R,6S)-6-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is MEAMTSUTDFNTRZ-DICHSLLOSA-N. The full InChI is InChI=1S/C36H37FN6O3/c1-21-8-11-30(22(2)16-21)40-36(45)32-13-10-26(19-43(32)20-28-29(37)6-5-7-33(28)46-4)39-35(44)25-9-12-31-27(18-25)34(42-41-31)24-14-15-38-23(3)17-24/h5-9,11-12,14-18,26,32H,10,13,19-20H2,1-4H3,(H,39,44)(H,40,45)(H,41,42)/t26-,32+/m1/s1.
What are the key properties of N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[(2,4-dimethylphenyl)carbamoyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).