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

C21H18ClF3N6OS — CID 155014553

IUPAC(3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
SMILESNC[C@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C21H18ClF3N6OS/c22-13-7-11(23)1-2-12(13)17-16(14-3-5-31(29-14)20(24)25)15-8-21(32,9-26)10-30(15)18(28-17)19-27-4-6-33-19/h1-7,17,20,32H,8-10,26H2/t17-,21+/m0/s1
InChIKeySJPPOWZWKZOZNS-LAUBAEHRSA-N
MW494.93 g/mol
LogP3.84
Rot. Bonds5

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

(3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (PubChem CID 155014553) has the molecular formula C21H18ClF3N6OS and a molecular weight of 494.93 g/mol. Its IUPAC name is (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.

Molecular Properties

Compound Name(3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
PubChem CID155014553
Molecular FormulaC21H18ClF3N6OS
Molecular Weight494.93 g/mol
Exact Mass494.09
IUPAC Name(3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol
SMILESNC[C@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C21H18ClF3N6OS/c22-13-7-11(23)1-2-12(13)17-16(14-3-5-31(29-14)20(24)25)15-8-21(32,9-26)10-30(15)18(28-17)19-27-4-6-33-19/h1-7,17,20,32H,8-10,26H2/t17-,21+/m0/s1
InChIKeySJPPOWZWKZOZNS-LAUBAEHRSA-N
XLogP3.84
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
The IUPAC name of (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol (CID 155014553) is (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol.
What is the SMILES notation for (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
The canonical SMILES for (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is NC[C@]1(O)CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.
What is the InChIKey of (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
The InChIKey is SJPPOWZWKZOZNS-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS/c22-13-7-11(23)1-2-12(13)17-16(14-3-5-31(29-14)20(24)25)15-8-21(32,9-26)10-30(15)18(28-17)19-27-4-6-33-19/h1-7,17,20,32H,8-10,26H2/t17-,21+/m0/s1.
What are the key properties of (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol?
(3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol has a molecular weight of 494.93 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-(aminomethyl)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidin-6-ol is sourced from PubChem (CID 155014553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).