N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide

C38H45F4N7O2 — CID 175622285

IUPACN-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide
SMILESCCC[C@@H](CCCNc1ncc(C(F)(F)F)c(N2CC(F)(CO)C2)n1)N(C(=O)CCc1ccccc1)c1ccc(-c2cnc(CC)c(C)c2)cn1
InChIInChI=1S/C38H45F4N7O2/c1-4-10-30(13-9-18-43-36-46-22-31(38(40,41)42)35(47-36)48-23-37(39,24-48)25-50)49(34(51)17-14-27-11-7-6-8-12-27)33-16-15-28(20-45-33)29-19-26(3)32(5-2)44-21-29/h6-8,11-12,15-16,19-22,30,50H,4-5,9-10,13-14,17-18,23-25H2,1-3H3,(H,43,46,47)/t30-/m0/s1
InChIKeyAMXBRZRPGKWGFP-PMERELPUSA-N
MW707.82 g/mol
LogP7.37
Rot. Bonds16

About N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide

N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide (PubChem CID 175622285) has the molecular formula C38H45F4N7O2 and a molecular weight of 707.82 g/mol. Its IUPAC name is N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide
PubChem CID175622285
Molecular FormulaC38H45F4N7O2
Molecular Weight707.82 g/mol
Exact Mass707.36
IUPAC NameN-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide
SMILESCCC[C@@H](CCCNc1ncc(C(F)(F)F)c(N2CC(F)(CO)C2)n1)N(C(=O)CCc1ccccc1)c1ccc(-c2cnc(CC)c(C)c2)cn1
InChIInChI=1S/C38H45F4N7O2/c1-4-10-30(13-9-18-43-36-46-22-31(38(40,41)42)35(47-36)48-23-37(39,24-48)25-50)49(34(51)17-14-27-11-7-6-8-12-27)33-16-15-28(20-45-33)29-19-26(3)32(5-2)44-21-29/h6-8,11-12,15-16,19-22,30,50H,4-5,9-10,13-14,17-18,23-25H2,1-3H3,(H,43,46,47)/t30-/m0/s1
InChIKeyAMXBRZRPGKWGFP-PMERELPUSA-N
XLogP7.37
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide (CID 175622285) is N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide is CCC[C@@H](CCCNc1ncc(C(F)(F)F)c(N2CC(F)(CO)C2)n1)N(C(=O)CCc1ccccc1)c1ccc(-c2cnc(CC)c(C)c2)cn1.
What is the InChIKey of N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide?
The InChIKey is AMXBRZRPGKWGFP-PMERELPUSA-N. The full InChI is InChI=1S/C38H45F4N7O2/c1-4-10-30(13-9-18-43-36-46-22-31(38(40,41)42)35(47-36)48-23-37(39,24-48)25-50)49(34(51)17-14-27-11-7-6-8-12-27)33-16-15-28(20-45-33)29-19-26(3)32(5-2)44-21-29/h6-8,11-12,15-16,19-22,30,50H,4-5,9-10,13-14,17-18,23-25H2,1-3H3,(H,43,46,47)/t30-/m0/s1.
What are the key properties of N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide?
N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide has a molecular weight of 707.82 g/mol, XLogP of 7.37, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-ethyl-5-methyl-3-pyridinyl)-2-pyridinyl]-N-[(4S)-1-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]heptan-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 175622285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).