(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one

C29H30ClF2N5OS — CID 155375050

IUPAC(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one
SMILESC=CCN1C[C@]2(CC3=C(C4=NC(C(C)F)CC=C4)[C@H](c4ccc(F)cc4Cl)N=C(C4CC=CS4)N3C2)NC1=O
InChIInChI=1S/C29H30ClF2N5OS/c1-3-11-36-15-29(35-28(36)38)14-23-25(22-7-4-6-21(33-22)17(2)31)26(19-10-9-18(32)13-20(19)30)34-27(37(23)16-29)24-8-5-12-39-24/h3-5,7,9-10,12-13,17,21,24,26H,1,6,8,11,14-16H2,2H3,(H,35,38)/t17?,21?,24?,26-,29-/m0/s1
InChIKeyIKAPXTKQHIFTCR-UNVLNDAUSA-N
MW570.11 g/mol
LogP5.99
Rot. Bonds6

About (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one

(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one (PubChem CID 155375050) has the molecular formula C29H30ClF2N5OS and a molecular weight of 570.11 g/mol. Its IUPAC name is (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one
PubChem CID155375050
Molecular FormulaC29H30ClF2N5OS
Molecular Weight570.11 g/mol
Exact Mass569.18
IUPAC Name(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one
SMILESC=CCN1C[C@]2(CC3=C(C4=NC(C(C)F)CC=C4)[C@H](c4ccc(F)cc4Cl)N=C(C4CC=CS4)N3C2)NC1=O
InChIInChI=1S/C29H30ClF2N5OS/c1-3-11-36-15-29(35-28(36)38)14-23-25(22-7-4-6-21(33-22)17(2)31)26(19-10-9-18(32)13-20(19)30)34-27(37(23)16-29)24-8-5-12-39-24/h3-5,7,9-10,12-13,17,21,24,26H,1,6,8,11,14-16H2,2H3,(H,35,38)/t17?,21?,24?,26-,29-/m0/s1
InChIKeyIKAPXTKQHIFTCR-UNVLNDAUSA-N
XLogP5.99
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one?
The IUPAC name of (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one (CID 155375050) is (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one.
What is the SMILES notation for (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one?
The canonical SMILES for (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one is C=CCN1C[C@]2(CC3=C(C4=NC(C(C)F)CC=C4)[C@H](c4ccc(F)cc4Cl)N=C(C4CC=CS4)N3C2)NC1=O.
What is the InChIKey of (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one?
The InChIKey is IKAPXTKQHIFTCR-UNVLNDAUSA-N. The full InChI is InChI=1S/C29H30ClF2N5OS/c1-3-11-36-15-29(35-28(36)38)14-23-25(22-7-4-6-21(33-22)17(2)31)26(19-10-9-18(32)13-20(19)30)34-27(37(23)16-29)24-8-5-12-39-24/h3-5,7,9-10,12-13,17,21,24,26H,1,6,8,11,14-16H2,2H3,(H,35,38)/t17?,21?,24?,26-,29-/m0/s1.
What are the key properties of (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one?
(3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one has a molecular weight of 570.11 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-4-[2-(1-fluoroethyl)-2,3-dihydropyridin-6-yl]-1'-prop-2-enylspiro[5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6,4'-imidazolidine]-2'-one is sourced from PubChem (CID 155375050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).