(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol

C27H30ClF2N3OS — CID 155379613

IUPAC(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
SMILESCC[C@]1(O)CC2=C(C3=NC(CCC(C)F)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C27H30ClF2N3OS/c1-3-27(34)14-22-24(21-11-9-18(31-21)8-6-16(2)29)25(19-10-7-17(30)13-20(19)28)32-26(33(22)15-27)23-5-4-12-35-23/h4,7,9-13,16,18,23,25,34H,3,5-6,8,14-15H2,1-2H3/t16?,18?,23?,25-,27-/m0/s1
InChIKeyAKYYQNHVQGDDBH-LHHJNAJHSA-N
MW518.07 g/mol
LogP6.57
Rot. Bonds7

About (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol

(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (PubChem CID 155379613) has the molecular formula C27H30ClF2N3OS and a molecular weight of 518.07 g/mol. Its IUPAC name is (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

Molecular Properties

Compound Name(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
PubChem CID155379613
Molecular FormulaC27H30ClF2N3OS
Molecular Weight518.07 g/mol
Exact Mass517.18
IUPAC Name(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
SMILESCC[C@]1(O)CC2=C(C3=NC(CCC(C)F)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C27H30ClF2N3OS/c1-3-27(34)14-22-24(21-11-9-18(31-21)8-6-16(2)29)25(19-10-7-17(30)13-20(19)28)32-26(33(22)15-27)23-5-4-12-35-23/h4,7,9-13,16,18,23,25,34H,3,5-6,8,14-15H2,1-2H3/t16?,18?,23?,25-,27-/m0/s1
InChIKeyAKYYQNHVQGDDBH-LHHJNAJHSA-N
XLogP6.57
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.07
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
The IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (CID 155379613) is (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.
What is the SMILES notation for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
The canonical SMILES for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is CC[C@]1(O)CC2=C(C3=NC(CCC(C)F)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1.
What is the InChIKey of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
The InChIKey is AKYYQNHVQGDDBH-LHHJNAJHSA-N. The full InChI is InChI=1S/C27H30ClF2N3OS/c1-3-27(34)14-22-24(21-11-9-18(31-21)8-6-16(2)29)25(19-10-7-17(30)13-20(19)28)32-26(33(22)15-27)23-5-4-12-35-23/h4,7,9-13,16,18,23,25,34H,3,5-6,8,14-15H2,1-2H3/t16?,18?,23?,25-,27-/m0/s1.
What are the key properties of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol has a molecular weight of 518.07 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-[2-(3-fluorobutyl)-2H-pyrrol-5-yl]-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is sourced from PubChem (CID 155379613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).