N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride

C35H40ClFN4O7 — CID 161168964

IUPACN-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride
SMILESCCCOCCOCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@@H]2NC(=O)c2ccc3c(c2)CN=C3)cc1.Cl
InChIInChI=1S/C35H39FN4O7.ClH/c1-3-12-45-13-14-46-15-16-47-29-10-11-30(44-2)32(36)31(29)33(41)22-4-6-23(7-5-22)34(42)39-27-20-38-21-28(27)40-35(43)24-8-9-25-18-37-19-26(25)17-24;/h4-11,17-18,27-28,38H,3,12-16,19-21H2,1-2H3,(H,39,42)(H,40,43);1H/t27-,28+;/m1./s1
InChIKeyOMNULMJLEDZDCB-CNORLSDQSA-N
MW683.18 g/mol
LogP3.74
Rot. Bonds16

About N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride

N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride (PubChem CID 161168964) has the molecular formula C35H40ClFN4O7 and a molecular weight of 683.18 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride
PubChem CID161168964
Molecular FormulaC35H40ClFN4O7
Molecular Weight683.18 g/mol
Exact Mass682.26
IUPAC NameN-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride
SMILESCCCOCCOCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@@H]2NC(=O)c2ccc3c(c2)CN=C3)cc1.Cl
InChIInChI=1S/C35H39FN4O7.ClH/c1-3-12-45-13-14-46-15-16-47-29-10-11-30(44-2)32(36)31(29)33(41)22-4-6-23(7-5-22)34(42)39-27-20-38-21-28(27)40-35(43)24-8-9-25-18-37-19-26(25)17-24;/h4-11,17-18,27-28,38H,3,12-16,19-21H2,1-2H3,(H,39,42)(H,40,43);1H/t27-,28+;/m1./s1
InChIKeyOMNULMJLEDZDCB-CNORLSDQSA-N
XLogP3.74
TPSA136.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.18
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride (CID 161168964) is N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride is CCCOCCOCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@@H]2NC(=O)c2ccc3c(c2)CN=C3)cc1.Cl.
What is the InChIKey of N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride?
The InChIKey is OMNULMJLEDZDCB-CNORLSDQSA-N. The full InChI is InChI=1S/C35H39FN4O7.ClH/c1-3-12-45-13-14-46-15-16-47-29-10-11-30(44-2)32(36)31(29)33(41)22-4-6-23(7-5-22)34(42)39-27-20-38-21-28(27)40-35(43)24-8-9-25-18-37-19-26(25)17-24;/h4-11,17-18,27-28,38H,3,12-16,19-21H2,1-2H3,(H,39,42)(H,40,43);1H/t27-,28+;/m1./s1.
What are the key properties of N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride?
N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride has a molecular weight of 683.18 g/mol, XLogP of 3.74, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-isoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 161168964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).