N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide

C35H29ClF4N4O6 — CID 170407322

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC(F)F)c3nc(C4CC4)oc3c2)c2ccccc2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C35H29ClF4N4O6/c1-2-48-31-18(13-28(41)45)12-27(43-29(31)21-14-22(36)24(38)15-23(21)37)35(47,20-6-4-3-5-7-20)16-42-32(46)19-10-25-30(26(11-19)50-34(39)40)44-33(49-25)17-8-9-17/h3-7,10-12,14-15,17,34,47H,2,8-9,13,16H2,1H3,(H2,41,45)(H,42,46)/t35-/m1/s1
InChIKeyWMJXZFXOUSBNDT-PGUFJCEWSA-N
MW713.08 g/mol
LogP6.39
Rot. Bonds13

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide (PubChem CID 170407322) has the molecular formula C35H29ClF4N4O6 and a molecular weight of 713.08 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide
PubChem CID170407322
Molecular FormulaC35H29ClF4N4O6
Molecular Weight713.08 g/mol
Exact Mass712.17
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC(F)F)c3nc(C4CC4)oc3c2)c2ccccc2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C35H29ClF4N4O6/c1-2-48-31-18(13-28(41)45)12-27(43-29(31)21-14-22(36)24(38)15-23(21)37)35(47,20-6-4-3-5-7-20)16-42-32(46)19-10-25-30(26(11-19)50-34(39)40)44-33(49-25)17-8-9-17/h3-7,10-12,14-15,17,34,47H,2,8-9,13,16H2,1H3,(H2,41,45)(H,42,46)/t35-/m1/s1
InChIKeyWMJXZFXOUSBNDT-PGUFJCEWSA-N
XLogP6.39
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.08
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide (CID 170407322) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC(F)F)c3nc(C4CC4)oc3c2)c2ccccc2)nc1-c1cc(Cl)c(F)cc1F.
What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide?
The InChIKey is WMJXZFXOUSBNDT-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H29ClF4N4O6/c1-2-48-31-18(13-28(41)45)12-27(43-29(31)21-14-22(36)24(38)15-23(21)37)35(47,20-6-4-3-5-7-20)16-42-32(46)19-10-25-30(26(11-19)50-34(39)40)44-33(49-25)17-8-9-17/h3-7,10-12,14-15,17,34,47H,2,8-9,13,16H2,1H3,(H2,41,45)(H,42,46)/t35-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide?
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide has a molecular weight of 713.08 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-hydroxy-2-phenylethyl]-2-cyclopropyl-4-(difluoromethoxy)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 170407322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).