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

C30H31F2N9O3S2 — CID 155382883

IUPACN-[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
SMILESO=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)C1C2CCC1CC(O)(c1ncc(-c3ccccn3)[nH]1)C2
InChIInChI=1S/C30H31F2N9O3S2/c31-29(32)41-9-6-21(38-41)20-14-35-26(27-34-8-10-45-27)40-16-19(11-24(20)40)39-46(43,44)25-17-4-5-18(25)13-30(42,12-17)28-36-15-23(37-28)22-3-1-2-7-33-22/h1-3,6-10,15,17-19,25,29,39,42H,4-5,11-14,16H2,(H,36,37)
InChIKeyKDZKRNDGMSOYEP-UHFFFAOYSA-N
MW667.77 g/mol
LogP3.76
Rot. Bonds8

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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide (PubChem CID 155382883) has the molecular formula C30H31F2N9O3S2 and a molecular weight of 667.77 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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide
PubChem CID155382883
Molecular FormulaC30H31F2N9O3S2
Molecular Weight667.77 g/mol
Exact Mass667.20
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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide
SMILESO=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)C1C2CCC1CC(O)(c1ncc(-c3ccccn3)[nH]1)C2
InChIInChI=1S/C30H31F2N9O3S2/c31-29(32)41-9-6-21(38-41)20-14-35-26(27-34-8-10-45-27)40-16-19(11-24(20)40)39-46(43,44)25-17-4-5-18(25)13-30(42,12-17)28-36-15-23(37-28)22-3-1-2-7-33-22/h1-3,6-10,15,17-19,25,29,39,42H,4-5,11-14,16H2,(H,36,37)
InChIKeyKDZKRNDGMSOYEP-UHFFFAOYSA-N
XLogP3.76
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide with MolForge

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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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide (CID 155382883) 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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide is O=S(=O)(NC1CC2=C(c3ccn(C(F)F)n3)CN=C(c3nccs3)N2C1)C1C2CCC1CC(O)(c1ncc(-c3ccccn3)[nH]1)C2.
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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide?
The InChIKey is KDZKRNDGMSOYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N9O3S2/c31-29(32)41-9-6-21(38-41)20-14-35-26(27-34-8-10-45-27)40-16-19(11-24(20)40)39-46(43,44)25-17-4-5-18(25)13-30(42,12-17)28-36-15-23(37-28)22-3-1-2-7-33-22/h1-3,6-10,15,17-19,25,29,39,42H,4-5,11-14,16H2,(H,36,37).
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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide has a molecular weight of 667.77 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3-hydroxy-3-(5-pyridin-2-yl-1H-imidazol-2-yl)bicyclo[3.2.1]octane-8-sulfonamide is sourced from PubChem (CID 155382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).