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]heptanamide

C27H42F2N4OS — CID 155379943

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]heptanamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCCCC)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C27H42F2N4OS/c1-5-8-9-10-14-25(34)32-20-16-23-21(22(30)12-11-13-24(28)29)17-31-27(33(23)18-20)26(19(4)7-3)35-15-6-2/h6,11-12,15,19-20,24,26,30H,5,7-10,13-14,16-18H2,1-4H3,(H,32,34)/b12-11-,15-6-,30-22+
InChIKeyJWAGMRHCSNYDSO-OEQAUAGISA-N
MW508.72 g/mol
LogP6.73
Rot. Bonds15

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]heptanamide

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]heptanamide (PubChem CID 155379943) has the molecular formula C27H42F2N4OS and a molecular weight of 508.72 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]heptanamide.

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]heptanamide
PubChem CID155379943
Molecular FormulaC27H42F2N4OS
Molecular Weight508.72 g/mol
Exact Mass508.30
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]heptanamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCCCC)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C27H42F2N4OS/c1-5-8-9-10-14-25(34)32-20-16-23-21(22(30)12-11-13-24(28)29)17-31-27(33(23)18-20)26(19(4)7-3)35-15-6-2/h6,11-12,15,19-20,24,26,30H,5,7-10,13-14,16-18H2,1-4H3,(H,32,34)/b12-11-,15-6-,30-22+
InChIKeyJWAGMRHCSNYDSO-OEQAUAGISA-N
XLogP6.73
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]heptanamide?
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]heptanamide (CID 155379943) 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]heptanamide.
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]heptanamide?
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]heptanamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)CCCCCC)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]heptanamide?
The InChIKey is JWAGMRHCSNYDSO-OEQAUAGISA-N. The full InChI is InChI=1S/C27H42F2N4OS/c1-5-8-9-10-14-25(34)32-20-16-23-21(22(30)12-11-13-24(28)29)17-31-27(33(23)18-20)26(19(4)7-3)35-15-6-2/h6,11-12,15,19-20,24,26,30H,5,7-10,13-14,16-18H2,1-4H3,(H,32,34)/b12-11-,15-6-,30-22+.
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]heptanamide?
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]heptanamide has a molecular weight of 508.72 g/mol, XLogP of 6.73, 15 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]heptanamide is sourced from PubChem (CID 155379943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).