(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

C24H25ClFN3S — CID 155380008

IUPAC(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCC[C@H]1CC2=C(C3=NC(C)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C24H25ClFN3S/c1-3-15-11-20-22(19-9-6-14(2)27-19)23(17-8-7-16(26)12-18(17)25)28-24(29(20)13-15)21-5-4-10-30-21/h4,6-10,12,14-15,21,23H,3,5,11,13H2,1-2H3/t14?,15-,21?,23-/m0/s1
InChIKeyQGKRPDRCQSLNLZ-SZRMUOHKSA-N
MW442.00 g/mol
LogP6.34
Rot. Bonds4

About (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine

(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (PubChem CID 155380008) has the molecular formula C24H25ClFN3S and a molecular weight of 442.00 g/mol. Its IUPAC name is (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
PubChem CID155380008
Molecular FormulaC24H25ClFN3S
Molecular Weight442.00 g/mol
Exact Mass441.14
IUPAC Name(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
SMILESCC[C@H]1CC2=C(C3=NC(C)C=C3)[C@H](c3ccc(F)cc3Cl)N=C(C3CC=CS3)N2C1
InChIInChI=1S/C24H25ClFN3S/c1-3-15-11-20-22(19-9-6-14(2)27-19)23(17-8-7-16(26)12-18(17)25)28-24(29(20)13-15)21-5-4-10-30-21/h4,6-10,12,14-15,21,23H,3,5,11,13H2,1-2H3/t14?,15-,21?,23-/m0/s1
InChIKeyQGKRPDRCQSLNLZ-SZRMUOHKSA-N
XLogP6.34
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-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,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The IUPAC name of (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine (CID 155380008) is (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The canonical SMILES for (3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is CC[C@H]1CC2=C(C3=NC(C)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-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
The InChIKey is QGKRPDRCQSLNLZ-SZRMUOHKSA-N. The full InChI is InChI=1S/C24H25ClFN3S/c1-3-15-11-20-22(19-9-6-14(2)27-19)23(17-8-7-16(26)12-18(17)25)28-24(29(20)13-15)21-5-4-10-30-21/h4,6-10,12,14-15,21,23H,3,5,11,13H2,1-2H3/t14?,15-,21?,23-/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-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine?
(3R,6S)-3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydrothiophen-2-yl)-6-ethyl-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine has a molecular weight of 442.00 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 155380008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).