N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide

C25H34F2N4OS — CID 155379890

IUPACN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)C3CCCCC3)CN12
InChIInChI=1S/C25H34F2N4OS/c1-4-13-33-17(2)24-29-15-20(21(28-3)11-8-12-23(26)27)22-14-19(16-31(22)24)30-25(32)18-9-6-5-7-10-18/h4,8,11,13,18-19,23H,2,5-7,9-10,12,14-16H2,1,3H3,(H,30,32)/b11-8-,13-4-,28-21+
InChIKeyYXTYEOAOPZCPOD-CAZJNJPTSA-N
MW476.64 g/mol
LogP5.49
Rot. Bonds9

About N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide

N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide (PubChem CID 155379890) has the molecular formula C25H34F2N4OS and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide
PubChem CID155379890
Molecular FormulaC25H34F2N4OS
Molecular Weight476.64 g/mol
Exact Mass476.24
IUPAC NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)C3CCCCC3)CN12
InChIInChI=1S/C25H34F2N4OS/c1-4-13-33-17(2)24-29-15-20(21(28-3)11-8-12-23(26)27)22-14-19(16-31(22)24)30-25(32)18-9-6-5-7-10-18/h4,8,11,13,18-19,23H,2,5-7,9-10,12,14-16H2,1,3H3,(H,30,32)/b11-8-,13-4-,28-21+
InChIKeyYXTYEOAOPZCPOD-CAZJNJPTSA-N
XLogP5.49
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide (CID 155379890) is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)C3CCCCC3)CN12.
What is the InChIKey of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide?
The InChIKey is YXTYEOAOPZCPOD-CAZJNJPTSA-N. The full InChI is InChI=1S/C25H34F2N4OS/c1-4-13-33-17(2)24-29-15-20(21(28-3)11-8-12-23(26)27)22-14-19(16-31(22)24)30-25(32)18-9-6-5-7-10-18/h4,8,11,13,18-19,23H,2,5-7,9-10,12,14-16H2,1,3H3,(H,30,32)/b11-8-,13-4-,28-21+.
What are the key properties of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide?
N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide has a molecular weight of 476.64 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclohexanecarboxamide is sourced from PubChem (CID 155379890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).