methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate

C22H18ClF3N6O2S — CID 155380762

IUPACmethyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
SMILESCOC(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C22H18ClF3N6O2S/c1-34-22(33)28-12-9-16-17(15-4-6-32(30-15)21(25)26)18(13-3-2-11(24)8-14(13)23)29-19(31(16)10-12)20-27-5-7-35-20/h2-8,12,18,21H,9-10H2,1H3,(H,28,33)/t12-,18-/m0/s1
InChIKeyMWHIPFZTPTWMOW-SGTLLEGYSA-N
MW522.94 g/mol
LogP4.87
Rot. Bonds5

About methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate

methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate (PubChem CID 155380762) has the molecular formula C22H18ClF3N6O2S and a molecular weight of 522.94 g/mol. Its IUPAC name is methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
PubChem CID155380762
Molecular FormulaC22H18ClF3N6O2S
Molecular Weight522.94 g/mol
Exact Mass522.09
IUPAC Namemethyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
SMILESCOC(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
InChIInChI=1S/C22H18ClF3N6O2S/c1-34-22(33)28-12-9-16-17(15-4-6-32(30-15)21(25)26)18(13-3-2-11(24)8-14(13)23)29-19(31(16)10-12)20-27-5-7-35-20/h2-8,12,18,21H,9-10H2,1H3,(H,28,33)/t12-,18-/m0/s1
InChIKeyMWHIPFZTPTWMOW-SGTLLEGYSA-N
XLogP4.87
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate with MolForge

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Related Compounds

cyclohexyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate
CID 155380515
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]benzamide
CID 155380318
methyl 1-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamoyl]piperidine-4-carboxylate
CID 155380420
N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155380825
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
CID 155648056
N-[(3R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxycyclopentane-1-carboxamide
CID 155380816
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylacetamide
CID 155380516
1-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-(pyridin-2-ylmethyl)urea
CID 155380429
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylsulfonylazetidine-1-sulfonamide
CID 155380648
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxypropane-1-sulfonamide
CID 155380649
3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate
CID 155380430
methyl (3R,6R)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-5,7-dihydro-3H-pyrrolo[1,2-c]pyrimidine-6-carboxylate
CID 155014522

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
The IUPAC name of methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate (CID 155380762) is methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
The canonical SMILES for methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate is COC(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1.
What is the InChIKey of methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
The InChIKey is MWHIPFZTPTWMOW-SGTLLEGYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O2S/c1-34-22(33)28-12-9-16-17(15-4-6-32(30-15)21(25)26)18(13-3-2-11(24)8-14(13)23)29-19(31(16)10-12)20-27-5-7-35-20/h2-8,12,18,21H,9-10H2,1H3,(H,28,33)/t12-,18-/m0/s1.
What are the key properties of methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate?
methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate has a molecular weight of 522.94 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 155380762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).