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]-4-hydroxyheptanamide

C25H36F2N4O2S — CID 155379888

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]-4-hydroxyheptanamide
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CCC(O)CCC)CN12
InChIInChI=1S/C25H36F2N4O2S/c1-5-8-19(32)11-12-24(33)30-18-14-22-20(21(28-4)9-7-10-23(26)27)15-29-25(31(22)16-18)17(3)34-13-6-2/h6-7,9,13,18-19,23,32H,3,5,8,10-12,14-16H2,1-2,4H3,(H,30,33)/b9-7-,13-6-,28-21+
InChIKeyHSGYUKPSDNHLBI-HMBNUPOSSA-N
MW494.65 g/mol
LogP4.85
Rot. Bonds13

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]-4-hydroxyheptanamide

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]-4-hydroxyheptanamide (PubChem CID 155379888) has the molecular formula C25H36F2N4O2S and a molecular weight of 494.65 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]-4-hydroxyheptanamide.

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]-4-hydroxyheptanamide
PubChem CID155379888
Molecular FormulaC25H36F2N4O2S
Molecular Weight494.65 g/mol
Exact Mass494.25
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]-4-hydroxyheptanamide
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CCC(O)CCC)CN12
InChIInChI=1S/C25H36F2N4O2S/c1-5-8-19(32)11-12-24(33)30-18-14-22-20(21(28-4)9-7-10-23(26)27)15-29-25(31(22)16-18)17(3)34-13-6-2/h6-7,9,13,18-19,23,32H,3,5,8,10-12,14-16H2,1-2,4H3,(H,30,33)/b9-7-,13-6-,28-21+
InChIKeyHSGYUKPSDNHLBI-HMBNUPOSSA-N
XLogP4.85
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 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]-4-hydroxyheptanamide?
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]-4-hydroxyheptanamide (CID 155379888) 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]-4-hydroxyheptanamide.
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]-4-hydroxyheptanamide?
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]-4-hydroxyheptanamide is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CCC(O)CCC)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]-4-hydroxyheptanamide?
The InChIKey is HSGYUKPSDNHLBI-HMBNUPOSSA-N. The full InChI is InChI=1S/C25H36F2N4O2S/c1-5-8-19(32)11-12-24(33)30-18-14-22-20(21(28-4)9-7-10-23(26)27)15-29-25(31(22)16-18)17(3)34-13-6-2/h6-7,9,13,18-19,23,32H,3,5,8,10-12,14-16H2,1-2,4H3,(H,30,33)/b9-7-,13-6-,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]-4-hydroxyheptanamide?
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]-4-hydroxyheptanamide has a molecular weight of 494.65 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-hydroxyheptanamide is sourced from PubChem (CID 155379888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).