(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide

C29H30FN5O3 — CID 159765408

IUPAC(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C29H30FN5O3/c1-31-29(37)25-9-6-18(16-35(25)17-22-23(30)4-3-5-27(22)38-2)14-26(36)20-7-8-24-21(15-20)28(34-33-24)19-10-12-32-13-11-19/h3-5,7-8,10-13,15,18,25H,6,9,14,16-17H2,1-2H3,(H,31,37)(H,33,34)/t18-,25-/m0/s1
InChIKeyNFKXWAAGJRYMPM-BVZFJXPGSA-N
MW515.59 g/mol
LogP4.37
Rot. Bonds8

About (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide

(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide (PubChem CID 159765408) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
PubChem CID159765408
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide
SMILESCNC(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC
InChIInChI=1S/C29H30FN5O3/c1-31-29(37)25-9-6-18(16-35(25)17-22-23(30)4-3-5-27(22)38-2)14-26(36)20-7-8-24-21(15-20)28(34-33-24)19-10-12-32-13-11-19/h3-5,7-8,10-13,15,18,25H,6,9,14,16-17H2,1-2H3,(H,31,37)(H,33,34)/t18-,25-/m0/s1
InChIKeyNFKXWAAGJRYMPM-BVZFJXPGSA-N
XLogP4.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide (CID 159765408) is (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide is CNC(=O)[C@@H]1CC[C@@H](CC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN1Cc1c(F)cccc1OC.
What is the InChIKey of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is NFKXWAAGJRYMPM-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-31-29(37)25-9-6-18(16-35(25)17-22-23(30)4-3-5-27(22)38-2)14-26(36)20-7-8-24-21(15-20)28(34-33-24)19-10-12-32-13-11-19/h3-5,7-8,10-13,15,18,25H,6,9,14,16-17H2,1-2H3,(H,31,37)(H,33,34)/t18-,25-/m0/s1.
What are the key properties of (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide?
(2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-N-methyl-5-[2-oxo-2-(3-pyridin-4-yl-1H-indazol-5-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 159765408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).