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

C27H26ClF3N6O2S — CID 155380515

IUPACcyclohexyl 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
SMILESO=C(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)OC1CCCCC1
InChIInChI=1S/C27H26ClF3N6O2S/c28-19-12-15(29)6-7-18(19)23-22(20-8-10-37(35-20)26(30)31)21-13-16(33-27(38)39-17-4-2-1-3-5-17)14-36(21)24(34-23)25-32-9-11-40-25/h6-12,16-17,23,26H,1-5,13-14H2,(H,33,38)/t16-,23-/m0/s1
InChIKeyMMRLLABRDNQSFA-HJPURHCSSA-N
MW591.06 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 155380515) has the molecular formula C27H26ClF3N6O2S and a molecular weight of 591.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexyl 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 CID155380515
Molecular FormulaC27H26ClF3N6O2S
Molecular Weight591.06 g/mol
Exact Mass590.15
IUPAC Namecyclohexyl 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
SMILESO=C(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)OC1CCCCC1
InChIInChI=1S/C27H26ClF3N6O2S/c28-19-12-15(29)6-7-18(19)23-22(20-8-10-37(35-20)26(30)31)21-13-16(33-27(38)39-17-4-2-1-3-5-17)14-36(21)24(34-23)25-32-9-11-40-25/h6-12,16-17,23,26H,1-5,13-14H2,(H,33,38)/t16-,23-/m0/s1
InChIKeyMMRLLABRDNQSFA-HJPURHCSSA-N
XLogP6.57
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)OC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is MMRLLABRDNQSFA-HJPURHCSSA-N. The full InChI is InChI=1S/C27H26ClF3N6O2S/c28-19-12-15(29)6-7-18(19)23-22(20-8-10-37(35-20)26(30)31)21-13-16(33-27(38)39-17-4-2-1-3-5-17)14-36(21)24(34-23)25-32-9-11-40-25/h6-12,16-17,23,26H,1-5,13-14H2,(H,33,38)/t16-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 591.06 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155380515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).