1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide

C35H38F2N4O3 — CID 57462775

IUPAC1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide
SMILESCCCCn1ccc2c(-c3ncco3)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21
InChIInChI=1S/C35H38F2N4O3/c1-3-5-11-41-12-9-29-30(35-39-10-13-44-35)18-26(19-32(29)41)34(43)40-31(17-25-15-27(36)20-28(37)16-25)33(42)22-38-21-24-8-6-7-23(4-2)14-24/h6-10,12-16,18-20,31,33,38,42H,3-5,11,17,21-22H2,1-2H3,(H,40,43)/t31-,33-/m0/s1
InChIKeyHXVFRDSAFUZDTC-WEZIJMHWSA-N
MW600.71 g/mol
LogP6.43
Rot. Bonds14

About 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide

1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide (PubChem CID 57462775) has the molecular formula C35H38F2N4O3 and a molecular weight of 600.71 g/mol. Its IUPAC name is 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide
PubChem CID57462775
Molecular FormulaC35H38F2N4O3
Molecular Weight600.71 g/mol
Exact Mass600.29
IUPAC Name1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide
SMILESCCCCn1ccc2c(-c3ncco3)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21
InChIInChI=1S/C35H38F2N4O3/c1-3-5-11-41-12-9-29-30(35-39-10-13-44-35)18-26(19-32(29)41)34(43)40-31(17-25-15-27(36)20-28(37)16-25)33(42)22-38-21-24-8-6-7-23(4-2)14-24/h6-10,12-16,18-20,31,33,38,42H,3-5,11,17,21-22H2,1-2H3,(H,40,43)/t31-,33-/m0/s1
InChIKeyHXVFRDSAFUZDTC-WEZIJMHWSA-N
XLogP6.43
TPSA92.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide?
The IUPAC name of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide (CID 57462775) is 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide.
What is the SMILES notation for 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide?
The canonical SMILES for 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide is CCCCn1ccc2c(-c3ncco3)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21.
What is the InChIKey of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide?
The InChIKey is HXVFRDSAFUZDTC-WEZIJMHWSA-N. The full InChI is InChI=1S/C35H38F2N4O3/c1-3-5-11-41-12-9-29-30(35-39-10-13-44-35)18-26(19-32(29)41)34(43)40-31(17-25-15-27(36)20-28(37)16-25)33(42)22-38-21-24-8-6-7-23(4-2)14-24/h6-10,12-16,18-20,31,33,38,42H,3-5,11,17,21-22H2,1-2H3,(H,40,43)/t31-,33-/m0/s1.
What are the key properties of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide?
1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide has a molecular weight of 600.71 g/mol, XLogP of 6.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)indole-6-carboxamide is sourced from PubChem (CID 57462775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).