(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C29H31ClFN3S — CID 155379741

IUPAC(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C[C@H]1CC2=C(C3=NC(CCC(C)F)C=C3)[C@H](c3ccc(C)cc3Cl)N=C(C34CC3C=CS4)N2C1
InChIInChI=1S/C29H31ClFN3S/c1-4-19-14-25-26(24-10-8-21(32-24)7-6-18(3)31)27(22-9-5-17(2)13-23(22)30)33-28(34(25)16-19)29-15-20(29)11-12-35-29/h4-5,8-13,18-21,27H,1,6-7,14-16H2,2-3H3/t18?,19-,20?,21?,27-,29?/m0/s1
InChIKeyTZTXMFZNGYGITK-SAXORLBDSA-N
MW508.11 g/mol
LogP7.40
Rot. Bonds7

About (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155379741) has the molecular formula C29H31ClFN3S and a molecular weight of 508.11 g/mol. Its IUPAC name is (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155379741
Molecular FormulaC29H31ClFN3S
Molecular Weight508.11 g/mol
Exact Mass507.19
IUPAC Name(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESC=C[C@H]1CC2=C(C3=NC(CCC(C)F)C=C3)[C@H](c3ccc(C)cc3Cl)N=C(C34CC3C=CS4)N2C1
InChIInChI=1S/C29H31ClFN3S/c1-4-19-14-25-26(24-10-8-21(32-24)7-6-18(3)31)27(22-9-5-17(2)13-23(22)30)33-28(34(25)16-19)29-15-20(29)11-12-35-29/h4-5,8-13,18-21,27H,1,6-7,14-16H2,2-3H3/t18?,19-,20?,21?,27-,29?/m0/s1
InChIKeyTZTXMFZNGYGITK-SAXORLBDSA-N
XLogP7.40
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.11
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155379741) is (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is C=C[C@H]1CC2=C(C3=NC(CCC(C)F)C=C3)[C@H](c3ccc(C)cc3Cl)N=C(C34CC3C=CS4)N2C1.
What is the InChIKey of (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is TZTXMFZNGYGITK-SAXORLBDSA-N. The full InChI is InChI=1S/C29H31ClFN3S/c1-4-19-14-25-26(24-10-8-21(32-24)7-6-18(3)31)27(22-9-5-17(2)13-23(22)30)33-28(34(25)16-19)29-15-20(29)11-12-35-29/h4-5,8-13,18-21,27H,1,6-7,14-16H2,2-3H3/t18?,19-,20?,21?,27-,29?/m0/s1.
What are the key properties of (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
(3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 508.11 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-chloro-4-methylphenyl)-6-ethenyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-1-(2-thiabicyclo[3.1.0]hex-3-en-1-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155379741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).