N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide

C23H34F2N4OS — CID 155379784

IUPACN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CC)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C23H34F2N4OS/c1-5-11-31-22(15(4)6-2)23-27-13-17(18(26)9-8-10-20(24)25)19-12-16(14-29(19)23)28-21(30)7-3/h5,8-9,11,15-16,20,22,26H,6-7,10,12-14H2,1-4H3,(H,28,30)/b9-8-,11-5-,26-18+
InChIKeyLRQQUOSTHDFIDR-IUHLTABJSA-N
MW452.62 g/mol
LogP5.17
Rot. Bonds11

About N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide

N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide (PubChem CID 155379784) has the molecular formula C23H34F2N4OS and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide
PubChem CID155379784
Molecular FormulaC23H34F2N4OS
Molecular Weight452.62 g/mol
Exact Mass452.24
IUPAC NameN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CC)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C23H34F2N4OS/c1-5-11-31-22(15(4)6-2)23-27-13-17(18(26)9-8-10-20(24)25)19-12-16(14-29(19)23)28-21(30)7-3/h5,8-9,11,15-16,20,22,26H,6-7,10,12-14H2,1-4H3,(H,28,30)/b9-8-,11-5-,26-18+
InChIKeyLRQQUOSTHDFIDR-IUHLTABJSA-N
XLogP5.17
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
The IUPAC name of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide (CID 155379784) is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide.
What is the SMILES notation for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
The canonical SMILES for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CC)CN2C(C(S/C=C\C)C(C)CC)=NC1.
What is the InChIKey of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
The InChIKey is LRQQUOSTHDFIDR-IUHLTABJSA-N. The full InChI is InChI=1S/C23H34F2N4OS/c1-5-11-31-22(15(4)6-2)23-27-13-17(18(26)9-8-10-20(24)25)19-12-16(14-29(19)23)28-21(30)7-3/h5,8-9,11,15-16,20,22,26H,6-7,10,12-14H2,1-4H3,(H,28,30)/b9-8-,11-5-,26-18+.
What are the key properties of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide?
N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide has a molecular weight of 452.62 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]propanamide is sourced from PubChem (CID 155379784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).