3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide

C24H35F3N6O3 — CID 154825758

IUPAC3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide
SMILESO=C(CCOC[C@@H]1CCCN1C1CNNC(=O)C1C(F)(F)F)NC1CCC(Nc2ccccn2)CC1
InChIInChI=1S/C24H35F3N6O3/c25-24(26,27)22-19(14-29-32-23(22)35)33-12-3-4-18(33)15-36-13-10-21(34)31-17-8-6-16(7-9-17)30-20-5-1-2-11-28-20/h1-2,5,11,16-19,22,29H,3-4,6-10,12-15H2,(H,28,30)(H,31,34)(H,32,35)/t16?,17?,18-,19?,22?/m0/s1
InChIKeyTUZDFTYWCQFMFG-VAHISZMNSA-N
MW512.58 g/mol
LogP1.97
Rot. Bonds9

About 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide

3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide (PubChem CID 154825758) has the molecular formula C24H35F3N6O3 and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide.

Molecular Properties

Compound Name3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide
PubChem CID154825758
Molecular FormulaC24H35F3N6O3
Molecular Weight512.58 g/mol
Exact Mass512.27
IUPAC Name3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide
SMILESO=C(CCOC[C@@H]1CCCN1C1CNNC(=O)C1C(F)(F)F)NC1CCC(Nc2ccccn2)CC1
InChIInChI=1S/C24H35F3N6O3/c25-24(26,27)22-19(14-29-32-23(22)35)33-12-3-4-18(33)15-36-13-10-21(34)31-17-8-6-16(7-9-17)30-20-5-1-2-11-28-20/h1-2,5,11,16-19,22,29H,3-4,6-10,12-15H2,(H,28,30)(H,31,34)(H,32,35)/t16?,17?,18-,19?,22?/m0/s1
InChIKeyTUZDFTYWCQFMFG-VAHISZMNSA-N
XLogP1.97
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide with MolForge

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Related Compounds

US10550105, Example 57A
CID 154825728
US10550105, Example 57B
CID 154825729
US10550105, Example 57C
CID 154825730
US10550105, Example 57D
CID 154825731
US10550105, Example 76
CID 154825752
US10550105, Example 77
CID 154825753
US10550105, Example 78
CID 154825754
US10550105, Example 80A
CID 154825757
US10550105, Example 82A
CID 154825759
US10550105, Example 88
CID 154825765
US10550105, Example 90
CID 154825767
US10550105, Example 93A
CID 154825770

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide?
The IUPAC name of 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide (CID 154825758) is 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide.
What is the SMILES notation for 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide?
The canonical SMILES for 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide is O=C(CCOC[C@@H]1CCCN1C1CNNC(=O)C1C(F)(F)F)NC1CCC(Nc2ccccn2)CC1.
What is the InChIKey of 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide?
The InChIKey is TUZDFTYWCQFMFG-VAHISZMNSA-N. The full InChI is InChI=1S/C24H35F3N6O3/c25-24(26,27)22-19(14-29-32-23(22)35)33-12-3-4-18(33)15-36-13-10-21(34)31-17-8-6-16(7-9-17)30-20-5-1-2-11-28-20/h1-2,5,11,16-19,22,29H,3-4,6-10,12-15H2,(H,28,30)(H,31,34)(H,32,35)/t16?,17?,18-,19?,22?/m0/s1.
What are the key properties of 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide?
3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide has a molecular weight of 512.58 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]pyrrolidin-2-yl]methoxy]-N-[4-(pyridin-2-ylamino)cyclohexyl]propanamide is sourced from PubChem (CID 154825758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).