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

C22H28F2N4OS — CID 155380048

IUPACN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C3CCC3)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C22H28F2N4OS/c1-3-10-30-14(2)21-26-12-17(18(25)8-5-9-20(23)24)19-11-16(13-28(19)21)27-22(29)15-6-4-7-15/h3,5,8,10,15-16,20,25H,2,4,6-7,9,11-13H2,1H3,(H,27,29)/b8-5-,10-3-,25-18+
InChIKeyZZWFRYWXUNQMJA-WISFQNAESA-N
MW434.56 g/mol
LogP4.65
Rot. Bonds9

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

N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide (PubChem CID 155380048) has the molecular formula C22H28F2N4OS and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide
PubChem CID155380048
Molecular FormulaC22H28F2N4OS
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC NameN-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C3CCC3)CN2C(C(=C)S/C=C\C)=NC1
InChIInChI=1S/C22H28F2N4OS/c1-3-10-30-14(2)21-26-12-17(18(25)8-5-9-20(23)24)19-11-16(13-28(19)21)27-22(29)15-6-4-7-15/h3,5,8,10,15-16,20,25H,2,4,6-7,9,11-13H2,1H3,(H,27,29)/b8-5-,10-3-,25-18+
InChIKeyZZWFRYWXUNQMJA-WISFQNAESA-N
XLogP4.65
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.65
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-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide (CID 155380048) is N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C3CCC3)CN2C(C(=C)S/C=C\C)=NC1.
What is the InChIKey of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide?
The InChIKey is ZZWFRYWXUNQMJA-WISFQNAESA-N. The full InChI is InChI=1S/C22H28F2N4OS/c1-3-10-30-14(2)21-26-12-17(18(25)8-5-9-20(23)24)19-11-16(13-28(19)21)27-22(29)15-6-4-7-15/h3,5,8,10,15-16,20,25H,2,4,6-7,9,11-13H2,1H3,(H,27,29)/b8-5-,10-3-,25-18+.
What are the key properties of N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide?
N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide has a molecular weight of 434.56 g/mol, XLogP of 4.65, 9 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-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]cyclobutanecarboxamide is sourced from PubChem (CID 155380048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).