N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide

C24H27F2N9O3S2 — CID 155382994

IUPACN-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide
SMILESO=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1CC2CCC(C1)C2(O)c1ncc[nH]1
InChIInChI=1S/C24H27F2N9O3S2/c25-23(26)35-7-3-18(31-35)17-10-30-20(21-27-6-8-39-21)34-13-16(9-19(17)34)32-40(37,38)33-11-14-1-2-15(12-33)24(14,36)22-28-4-5-29-22/h3-8,14-16,23,32,36H,1-2,9-13H2,(H,28,29)
InChIKeyWDYCFOLAWGMJEM-UHFFFAOYSA-N
MW591.67 g/mol
LogP1.77
Rot. Bonds7

About N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide

N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide (PubChem CID 155382994) has the molecular formula C24H27F2N9O3S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide
PubChem CID155382994
Molecular FormulaC24H27F2N9O3S2
Molecular Weight591.67 g/mol
Exact Mass591.16
IUPAC NameN-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide
SMILESO=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1CC2CCC(C1)C2(O)c1ncc[nH]1
InChIInChI=1S/C24H27F2N9O3S2/c25-23(26)35-7-3-18(31-35)17-10-30-20(21-27-6-8-39-21)34-13-16(9-19(17)34)32-40(37,38)33-11-14-1-2-15(12-33)24(14,36)22-28-4-5-29-22/h3-8,14-16,23,32,36H,1-2,9-13H2,(H,28,29)
InChIKeyWDYCFOLAWGMJEM-UHFFFAOYSA-N
XLogP1.77
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide with MolForge

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Related Compounds

N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-sulfonamide
CID 155382929
8-[[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]bicyclo[3.2.1]octan-3-ol
CID 155382937
N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide
CID 155382883
2-[4-[1-(difluoromethyl)pyrazol-3-yl]-6-[[ethyl-[(4-hydroxy-5-methyloxolan-3-yl)methyl]sulfamoyl]amino]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
CID 155382586
(1R,5S)-N-[(6S)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 155382939
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]-8-hydroxy-8-pyridin-2-ylbicyclo[3.2.1]octane-3-sulfonamide
CID 155382870
(5S)-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]-8-hydroxy-8-methylbicyclo[3.2.1]octane-3-sulfonamide
CID 155382987
(5S)-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]-8-ethynyl-8-hydroxybicyclo[3.2.1]octane-3-sulfonamide
CID 155382567
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-phenylpiperidine-1-sulfonamide
CID 155380624
(3S)-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-fluoropyrrolidine-1-sulfonamide
CID 155380633
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]-4-hydroxy-4-(1,3-oxazol-2-yl)piperidine-1-sulfonamide
CID 155380513

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide?
The IUPAC name of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide (CID 155382994) is N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide.
What is the SMILES notation for N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide?
The canonical SMILES for N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide is O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)N1CC2CCC(C1)C2(O)c1ncc[nH]1.
What is the InChIKey of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide?
The InChIKey is WDYCFOLAWGMJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N9O3S2/c25-23(26)35-7-3-18(31-35)17-10-30-20(21-27-6-8-39-21)34-13-16(9-19(17)34)32-40(37,38)33-11-14-1-2-15(12-33)24(14,36)22-28-4-5-29-22/h3-8,14-16,23,32,36H,1-2,9-13H2,(H,28,29).
What are the key properties of N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide?
N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide has a molecular weight of 591.67 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-8-hydroxy-8-(1H-imidazol-2-yl)-3-azabicyclo[3.2.1]octane-3-sulfonamide is sourced from PubChem (CID 155382994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).