N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide

C28H39FN4O2 — CID 25102000

IUPACN-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESC[C@H](NC(=O)Cc1cccc(-c2ccc(OCCN3CCN(C)CC3)cc2F)n1)C1CCCCC1
InChIInChI=1S/C28H39FN4O2/c1-21(22-7-4-3-5-8-22)30-28(34)19-23-9-6-10-27(31-23)25-12-11-24(20-26(25)29)35-18-17-33-15-13-32(2)14-16-33/h6,9-12,20-22H,3-5,7-8,13-19H2,1-2H3,(H,30,34)/t21-/m0/s1
InChIKeyWYNCMVDBJSPFDA-NRFANRHFSA-N
MW482.64 g/mol
LogP4.14
Rot. Bonds9

About N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide

N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 25102000) has the molecular formula C28H39FN4O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID25102000
Molecular FormulaC28H39FN4O2
Molecular Weight482.64 g/mol
Exact Mass482.31
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESC[C@H](NC(=O)Cc1cccc(-c2ccc(OCCN3CCN(C)CC3)cc2F)n1)C1CCCCC1
InChIInChI=1S/C28H39FN4O2/c1-21(22-7-4-3-5-8-22)30-28(34)19-23-9-6-10-27(31-23)25-12-11-24(20-26(25)29)35-18-17-33-15-13-32(2)14-16-33/h6,9-12,20-22H,3-5,7-8,13-19H2,1-2H3,(H,30,34)/t21-/m0/s1
InChIKeyWYNCMVDBJSPFDA-NRFANRHFSA-N
XLogP4.14
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide (CID 25102000) is N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide is C[C@H](NC(=O)Cc1cccc(-c2ccc(OCCN3CCN(C)CC3)cc2F)n1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is WYNCMVDBJSPFDA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H39FN4O2/c1-21(22-7-4-3-5-8-22)30-28(34)19-23-9-6-10-27(31-23)25-12-11-24(20-26(25)29)35-18-17-33-15-13-32(2)14-16-33/h6,9-12,20-22H,3-5,7-8,13-19H2,1-2H3,(H,30,34)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide?
N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 482.64 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 25102000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).