[[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium

C31H37FN5O3+ — CID 143183214

IUPAC[[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium
SMILESCc1cccc(C(=[NH2+])/N=C(\N)CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)n1
InChIInChI=1S/C31H36FN5O3/c1-19-7-6-10-25(36-19)28(35)37-27(34)16-22-26(38)17-31(40-29(22)39,21-8-4-5-9-21)14-13-20-11-12-23(24(32)15-20)30(2,3)18-33/h6-7,10-12,15,21,38H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,34,35,37)/p+1
InChIKeySMKTYRZDASPZRJ-UHFFFAOYSA-O
MW546.67 g/mol
LogP3.90
Rot. Bonds8

About [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium

[[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium (PubChem CID 143183214) has the molecular formula C31H37FN5O3+ and a molecular weight of 546.67 g/mol. Its IUPAC name is [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium.

Molecular Properties

Compound Name[[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium
PubChem CID143183214
Molecular FormulaC31H37FN5O3+
Molecular Weight546.67 g/mol
Exact Mass546.29
IUPAC Name[[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium
SMILESCc1cccc(C(=[NH2+])/N=C(\N)CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)n1
InChIInChI=1S/C31H36FN5O3/c1-19-7-6-10-25(36-19)28(35)37-27(34)16-22-26(38)17-31(40-29(22)39,21-8-4-5-9-21)14-13-20-11-12-23(24(32)15-20)30(2,3)18-33/h6-7,10-12,15,21,38H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,34,35,37)/p+1
InChIKeySMKTYRZDASPZRJ-UHFFFAOYSA-O
XLogP3.90
TPSA147.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium?
The IUPAC name of [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium (CID 143183214) is [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium.
What is the SMILES notation for [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium?
The canonical SMILES for [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium is Cc1cccc(C(=[NH2+])/N=C(\N)CC2=C(O)CC(CCc3ccc(C(C)(C)C#N)c(F)c3)(C3CCCC3)OC2=O)n1.
What is the InChIKey of [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium?
The InChIKey is SMKTYRZDASPZRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36FN5O3/c1-19-7-6-10-25(36-19)28(35)37-27(34)16-22-26(38)17-31(40-29(22)39,21-8-4-5-9-21)14-13-20-11-12-23(24(32)15-20)30(2,3)18-33/h6-7,10-12,15,21,38H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,34,35,37)/p+1.
What are the key properties of [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium?
[[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium has a molecular weight of 546.67 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[1-amino-2-[2-[2-[4-(2-cyanopropan-2-yl)-3-fluorophenyl]ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]ethylidene]amino]-(6-methyl-2-pyridinyl)methylidene]azanium is sourced from PubChem (CID 143183214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).