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

C27H26FN5O3 — CID 56591179

IUPACN-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-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)CCC1=O
InChIInChI=1S/C27H26FN5O3/c1-16-12-17(10-11-29-16)26-20-13-18(6-8-23(20)31-32-26)27(35)30-19-7-9-25(34)33(14-19)15-21-22(28)4-3-5-24(21)36-2/h3-6,8,10-13,19H,7,9,14-15H2,1-2H3,(H,30,35)(H,31,32)/t19-/m0/s1
InChIKeyUJVSOLWREPSHKG-IBGZPJMESA-N
MW487.54 g/mol
LogP4.00
Rot. Bonds6

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

N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 56591179) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID56591179
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC NameN-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-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)CCC1=O
InChIInChI=1S/C27H26FN5O3/c1-16-12-17(10-11-29-16)26-20-13-18(6-8-23(20)31-32-26)27(35)30-19-7-9-25(34)33(14-19)15-21-22(28)4-3-5-24(21)36-2/h3-6,8,10-13,19H,7,9,14-15H2,1-2H3,(H,30,35)(H,31,32)/t19-/m0/s1
InChIKeyUJVSOLWREPSHKG-IBGZPJMESA-N
XLogP4.00
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 56591179) is N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-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)CCC1=O.
What is the InChIKey of N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is UJVSOLWREPSHKG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-16-12-17(10-11-29-16)26-20-13-18(6-8-23(20)31-32-26)27(35)30-19-7-9-25(34)33(14-19)15-21-22(28)4-3-5-24(21)36-2/h3-6,8,10-13,19H,7,9,14-15H2,1-2H3,(H,30,35)(H,31,32)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-oxopiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).