(2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide

C21H28F3N5O2 — CID 143879242

IUPAC(2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide
SMILESCOc1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCCNc2ccccn2)C(F)(F)F)cn1
InChIInChI=1S/C21H28F3N5O2/c1-14(2)12-16(20(30)27-11-10-26-17-6-4-5-9-25-17)29-19(21(22,23)24)15-7-8-18(31-3)28-13-15/h4-9,13-14,16,19,29H,10-12H2,1-3H3,(H,25,26)(H,27,30)/t16-,19-/m0/s1
InChIKeyJESQTYULHOSRSO-LPHOPBHVSA-N
MW439.48 g/mol
LogP3.32
Rot. Bonds11

About (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide

(2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide (PubChem CID 143879242) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide
PubChem CID143879242
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name(2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide
SMILESCOc1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCCNc2ccccn2)C(F)(F)F)cn1
InChIInChI=1S/C21H28F3N5O2/c1-14(2)12-16(20(30)27-11-10-26-17-6-4-5-9-25-17)29-19(21(22,23)24)15-7-8-18(31-3)28-13-15/h4-9,13-14,16,19,29H,10-12H2,1-3H3,(H,25,26)(H,27,30)/t16-,19-/m0/s1
InChIKeyJESQTYULHOSRSO-LPHOPBHVSA-N
XLogP3.32
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide (CID 143879242) is (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide is COc1ccc([C@H](N[C@@H](CC(C)C)C(=O)NCCNc2ccccn2)C(F)(F)F)cn1.
What is the InChIKey of (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide?
The InChIKey is JESQTYULHOSRSO-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-14(2)12-16(20(30)27-11-10-26-17-6-4-5-9-25-17)29-19(21(22,23)24)15-7-8-18(31-3)28-13-15/h4-9,13-14,16,19,29H,10-12H2,1-3H3,(H,25,26)(H,27,30)/t16-,19-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide?
(2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide has a molecular weight of 439.48 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[2-(pyridin-2-ylamino)ethyl]-2-[[(1S)-2,2,2-trifluoro-1-(6-methoxy-3-pyridinyl)ethyl]amino]pentanamide is sourced from PubChem (CID 143879242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).