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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide

C28H26ClF3N8O4S2 — CID 155380513

IUPACN-[(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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide
SMILESO=S(=O)(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)N1CCC(O)(c2ncco2)CC1
InChIInChI=1S/C28H26ClF3N8O4S2/c29-19-13-16(30)1-2-18(19)23-22(20-3-8-40(36-20)27(31)32)21-14-17(15-39(21)24(35-23)25-33-7-12-45-25)37-46(42,43)38-9-4-28(41,5-10-38)26-34-6-11-44-26/h1-3,6-8,11-13,17,23,27,37,41H,4-5,9-10,14-15H2/t17-,23-/m0/s1
InChIKeyGKDCOJNJPZHEET-SBUREZEXSA-N
MW695.15 g/mol
LogP4.32
Rot. Bonds8

About 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide

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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide (PubChem CID 155380513) has the molecular formula C28H26ClF3N8O4S2 and a molecular weight of 695.15 g/mol. Its IUPAC name is 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide
PubChem CID155380513
Molecular FormulaC28H26ClF3N8O4S2
Molecular Weight695.15 g/mol
Exact Mass694.12
IUPAC NameN-[(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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide
SMILESO=S(=O)(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)N1CCC(O)(c2ncco2)CC1
InChIInChI=1S/C28H26ClF3N8O4S2/c29-19-13-16(30)1-2-18(19)23-22(20-3-8-40(36-20)27(31)32)21-14-17(15-39(21)24(35-23)25-33-7-12-45-25)37-46(42,43)38-9-4-28(41,5-10-38)26-34-6-11-44-26/h1-3,6-8,11-13,17,23,27,37,41H,4-5,9-10,14-15H2/t17-,23-/m0/s1
InChIKeyGKDCOJNJPZHEET-SBUREZEXSA-N
XLogP4.32
TPSA141.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.15
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide?
The IUPAC name of 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide (CID 155380513) is 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide.
What is the SMILES notation for 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide?
The canonical SMILES for 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide is O=S(=O)(N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)N1CCC(O)(c2ncco2)CC1.
What is the InChIKey of 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide?
The InChIKey is GKDCOJNJPZHEET-SBUREZEXSA-N. The full InChI is InChI=1S/C28H26ClF3N8O4S2/c29-19-13-16(30)1-2-18(19)23-22(20-3-8-40(36-20)27(31)32)21-14-17(15-39(21)24(35-23)25-33-7-12-45-25)37-46(42,43)38-9-4-28(41,5-10-38)26-34-6-11-44-26/h1-3,6-8,11-13,17,23,27,37,41H,4-5,9-10,14-15H2/t17-,23-/m0/s1.
What are the key properties of 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide?
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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide has a molecular weight of 695.15 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide is sourced from PubChem (CID 155380513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).