2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C28H30ClF3N8 — CID 177024311

IUPAC2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(C)/N=C(C(\Cl)=C/N)/c1nc2c(c(NCc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)nc3)c1C#N)CCC2
InChIInChI=1S/C28H30ClF3N8/c1-15(2)37-26(20(29)11-34)25-19(10-33)24(18-6-5-7-21(18)38-25)36-13-17-8-9-22(35-12-17)27-39-23(28(30,31)32)14-40(27)16(3)4/h8-9,11-12,14-16H,5-7,13,34H2,1-4H3,(H,36,38)/b20-11+,37-26+
InChIKeyLAHHUVWTZNDPGI-VVZYSCCISA-N
MW571.05 g/mol
LogP6.15
Rot. Bonds8

About 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 177024311) has the molecular formula C28H30ClF3N8 and a molecular weight of 571.05 g/mol. Its IUPAC name is 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID177024311
Molecular FormulaC28H30ClF3N8
Molecular Weight571.05 g/mol
Exact Mass570.22
IUPAC Name2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCC(C)/N=C(C(\Cl)=C/N)/c1nc2c(c(NCc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)nc3)c1C#N)CCC2
InChIInChI=1S/C28H30ClF3N8/c1-15(2)37-26(20(29)11-34)25-19(10-33)24(18-6-5-7-21(18)38-25)36-13-17-8-9-22(35-12-17)27-39-23(28(30,31)32)14-40(27)16(3)4/h8-9,11-12,14-16H,5-7,13,34H2,1-4H3,(H,36,38)/b20-11+,37-26+
InChIKeyLAHHUVWTZNDPGI-VVZYSCCISA-N
XLogP6.15
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.05
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 177024311) is 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CC(C)/N=C(C(\Cl)=C/N)/c1nc2c(c(NCc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)nc3)c1C#N)CCC2.
What is the InChIKey of 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is LAHHUVWTZNDPGI-VVZYSCCISA-N. The full InChI is InChI=1S/C28H30ClF3N8/c1-15(2)37-26(20(29)11-34)25-19(10-33)24(18-6-5-7-21(18)38-25)36-13-17-8-9-22(35-12-17)27-39-23(28(30,31)32)14-40(27)16(3)4/h8-9,11-12,14-16H,5-7,13,34H2,1-4H3,(H,36,38)/b20-11+,37-26+.
What are the key properties of 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 571.05 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(E)-2-amino-1-chloroethenyl]-N-propan-2-ylcarbonimidoyl]-4-[[6-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 177024311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).