2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine

C16H22F2N6O — CID 154654037

IUPAC2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine
SMILESC=N/C(=N\[C@H]1CC[C@H](Nc2ccc(N)cn2)C1)N/C=C(\C)OC(F)F
InChIInChI=1S/C16H22F2N6O/c1-10(25-15(17)18)8-22-16(20-2)24-13-5-4-12(7-13)23-14-6-3-11(19)9-21-14/h3,6,8-9,12-13,15H,2,4-5,7,19H2,1H3,(H,21,23)(H,22,24)/b10-8+/t12-,13-/m0/s1
InChIKeyHXZMRQYWLMKGTR-SOWQLTKDSA-N
MW352.39 g/mol
LogP2.74
Rot. Bonds6

About 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine

2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine (PubChem CID 154654037) has the molecular formula C16H22F2N6O and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine.

Molecular Properties

Compound Name2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine
PubChem CID154654037
Molecular FormulaC16H22F2N6O
Molecular Weight352.39 g/mol
Exact Mass352.18
IUPAC Name2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine
SMILESC=N/C(=N\[C@H]1CC[C@H](Nc2ccc(N)cn2)C1)N/C=C(\C)OC(F)F
InChIInChI=1S/C16H22F2N6O/c1-10(25-15(17)18)8-22-16(20-2)24-13-5-4-12(7-13)23-14-6-3-11(19)9-21-14/h3,6,8-9,12-13,15H,2,4-5,7,19H2,1H3,(H,21,23)(H,22,24)/b10-8+/t12-,13-/m0/s1
InChIKeyHXZMRQYWLMKGTR-SOWQLTKDSA-N
XLogP2.74
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine?
The IUPAC name of 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine (CID 154654037) is 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine.
What is the SMILES notation for 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine?
The canonical SMILES for 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine is C=N/C(=N\[C@H]1CC[C@H](Nc2ccc(N)cn2)C1)N/C=C(\C)OC(F)F.
What is the InChIKey of 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine?
The InChIKey is HXZMRQYWLMKGTR-SOWQLTKDSA-N. The full InChI is InChI=1S/C16H22F2N6O/c1-10(25-15(17)18)8-22-16(20-2)24-13-5-4-12(7-13)23-14-6-3-11(19)9-21-14/h3,6,8-9,12-13,15H,2,4-5,7,19H2,1H3,(H,21,23)(H,22,24)/b10-8+/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine?
2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine has a molecular weight of 352.39 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[(5-amino-2-pyridinyl)amino]cyclopentyl]-1-[(E)-2-(difluoromethoxy)prop-1-enyl]-3-methylideneguanidine is sourced from PubChem (CID 154654037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).