N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide

C27H35FN5O5- — CID 164565004

IUPACN-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCCN1C=C(c2ccc(O[C@@H]3C[C@@H](O)C[C@@H](CO)O3)cc2)[N-]N1
InChIInChI=1S/C27H35FN5O5/c28-19-8-11-24(23(29)13-19)30-26(36)5-3-1-2-4-12-33-16-25(31-32-33)18-6-9-21(10-7-18)37-27-15-20(35)14-22(17-34)38-27/h6-11,13,16,20,22,27,32,34-35H,1-5,12,14-15,17,29H2,(H,30,36)/q-1/t20-,22-,27-/m0/s1
InChIKeyIYYMESMYKRPGTG-CLHVYKLBSA-N
MW528.61 g/mol
LogP3.64
Rot. Bonds12

About N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide

N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide (PubChem CID 164565004) has the molecular formula C27H35FN5O5- and a molecular weight of 528.61 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide
PubChem CID164565004
Molecular FormulaC27H35FN5O5-
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC NameN-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCCN1C=C(c2ccc(O[C@@H]3C[C@@H](O)C[C@@H](CO)O3)cc2)[N-]N1
InChIInChI=1S/C27H35FN5O5/c28-19-8-11-24(23(29)13-19)30-26(36)5-3-1-2-4-12-33-16-25(31-32-33)18-6-9-21(10-7-18)37-27-15-20(35)14-22(17-34)38-27/h6-11,13,16,20,22,27,32,34-35H,1-5,12,14-15,17,29H2,(H,30,36)/q-1/t20-,22-,27-/m0/s1
InChIKeyIYYMESMYKRPGTG-CLHVYKLBSA-N
XLogP3.64
TPSA143.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide (CID 164565004) is N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide is Nc1cc(F)ccc1NC(=O)CCCCCCN1C=C(c2ccc(O[C@@H]3C[C@@H](O)C[C@@H](CO)O3)cc2)[N-]N1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide?
The InChIKey is IYYMESMYKRPGTG-CLHVYKLBSA-N. The full InChI is InChI=1S/C27H35FN5O5/c28-19-8-11-24(23(29)13-19)30-26(36)5-3-1-2-4-12-33-16-25(31-32-33)18-6-9-21(10-7-18)37-27-15-20(35)14-22(17-34)38-27/h6-11,13,16,20,22,27,32,34-35H,1-5,12,14-15,17,29H2,(H,30,36)/q-1/t20-,22-,27-/m0/s1.
What are the key properties of N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide?
N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide has a molecular weight of 528.61 g/mol, XLogP of 3.64, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-7-[4-[4-[(2R,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,2-diaza-3-azanidacyclopent-4-en-1-yl]heptanamide is sourced from PubChem (CID 164565004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).