2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile

C22H15ClF4N6S — CID 155380353

IUPAC2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
SMILESN#CC[C@@]1(F)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C22H15ClF4N6S/c23-14-9-12(24)1-2-13(14)18-17(15-3-7-33(31-15)21(25)26)16-10-22(27,4-5-28)11-32(16)19(30-18)20-29-6-8-34-20/h1-3,6-9,18,21H,4,10-11H2/t18-,22+/m0/s1
InChIKeyRELWOYJWALEQRB-PGRDOPGGSA-N
MW506.92 g/mol
LogP5.77
Rot. Bonds5

About 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile

2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile (PubChem CID 155380353) has the molecular formula C22H15ClF4N6S and a molecular weight of 506.92 g/mol. Its IUPAC name is 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
PubChem CID155380353
Molecular FormulaC22H15ClF4N6S
Molecular Weight506.92 g/mol
Exact Mass506.07
IUPAC Name2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile
SMILESN#CC[C@@]1(F)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C22H15ClF4N6S/c23-14-9-12(24)1-2-13(14)18-17(15-3-7-33(31-15)21(25)26)16-10-22(27,4-5-28)11-32(16)19(30-18)20-29-6-8-34-20/h1-3,6-9,18,21H,4,10-11H2/t18-,22+/m0/s1
InChIKeyRELWOYJWALEQRB-PGRDOPGGSA-N
XLogP5.77
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile (CID 155380353) is 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile is N#CC[C@@]1(F)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.
What is the InChIKey of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
The InChIKey is RELWOYJWALEQRB-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H15ClF4N6S/c23-14-9-12(24)1-2-13(14)18-17(15-3-7-33(31-15)21(25)26)16-10-22(27,4-5-28)11-32(16)19(30-18)20-29-6-8-34-20/h1-3,6-9,18,21H,4,10-11H2/t18-,22+/m0/s1.
What are the key properties of 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile?
2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile has a molecular weight of 506.92 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-fluoro-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 155380353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).