N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C34H42F5N5O5S — CID 70234651

IUPACN-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(C(F)(F)F)c2)cc(NCC2C[C@@H]2C)n1
InChIInChI=1S/C34H42F5N5O5S/c1-20(2)50(47,48)44(4)32-13-23(12-31(43-32)41-18-24-10-21(24)3)33(46)42-29(19-49-28-15-26(35)14-27(36)16-28)30(45)8-9-40-17-22-6-5-7-25(11-22)34(37,38)39/h5-7,11-16,20-21,24,29-30,40,45H,8-10,17-19H2,1-4H3,(H,41,43)(H,42,46)/t21-,24?,29-,30-/m0/s1
InChIKeyVFIOHQHWTFYOIY-NTMNNTPLSA-N
MW727.80 g/mol
LogP5.34
Rot. Bonds17

About N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70234651) has the molecular formula C34H42F5N5O5S and a molecular weight of 727.80 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID70234651
Molecular FormulaC34H42F5N5O5S
Molecular Weight727.80 g/mol
Exact Mass727.28
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESCC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(C(F)(F)F)c2)cc(NCC2C[C@@H]2C)n1
InChIInChI=1S/C34H42F5N5O5S/c1-20(2)50(47,48)44(4)32-13-23(12-31(43-32)41-18-24-10-21(24)3)33(46)42-29(19-49-28-15-26(35)14-27(36)16-28)30(45)8-9-40-17-22-6-5-7-25(11-22)34(37,38)39/h5-7,11-16,20-21,24,29-30,40,45H,8-10,17-19H2,1-4H3,(H,41,43)(H,42,46)/t21-,24?,29-,30-/m0/s1
InChIKeyVFIOHQHWTFYOIY-NTMNNTPLSA-N
XLogP5.34
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70234651) is N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(C(F)(F)F)c2)cc(NCC2C[C@@H]2C)n1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is VFIOHQHWTFYOIY-NTMNNTPLSA-N. The full InChI is InChI=1S/C34H42F5N5O5S/c1-20(2)50(47,48)44(4)32-13-23(12-31(43-32)41-18-24-10-21(24)3)33(46)42-29(19-49-28-15-26(35)14-27(36)16-28)30(45)8-9-40-17-22-6-5-7-25(11-22)34(37,38)39/h5-7,11-16,20-21,24,29-30,40,45H,8-10,17-19H2,1-4H3,(H,41,43)(H,42,46)/t21-,24?,29-,30-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 727.80 g/mol, XLogP of 5.34, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[[(2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70234651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).