N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide

C17H21F2N7O2S — CID 162569422

IUPACN-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
SMILESCC[C@@H]1CC(NS(=O)(=O)N2CC(F)(F)C2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H21F2N7O2S/c1-2-10-5-11(24-29(27,28)25-8-17(18,19)9-25)6-12(10)16-23-22-14-7-21-15-13(26(14)16)3-4-20-15/h3-4,7,10-12,20,24H,2,5-6,8-9H2,1H3/t10-,11?,12?/m1/s1
InChIKeyFQPDNBHZAYTJTI-VOMCLLRMSA-N
MW425.47 g/mol
LogP1.66
Rot. Bonds5

About N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide

N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide (PubChem CID 162569422) has the molecular formula C17H21F2N7O2S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
PubChem CID162569422
Molecular FormulaC17H21F2N7O2S
Molecular Weight425.47 g/mol
Exact Mass425.14
IUPAC NameN-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
SMILESCC[C@@H]1CC(NS(=O)(=O)N2CC(F)(F)C2)CC1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H21F2N7O2S/c1-2-10-5-11(24-29(27,28)25-8-17(18,19)9-25)6-12(10)16-23-22-14-7-21-15-13(26(14)16)3-4-20-15/h3-4,7,10-12,20,24H,2,5-6,8-9H2,1H3/t10-,11?,12?/m1/s1
InChIKeyFQPDNBHZAYTJTI-VOMCLLRMSA-N
XLogP1.66
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
The IUPAC name of N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide (CID 162569422) is N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide.
What is the SMILES notation for N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
The canonical SMILES for N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide is CC[C@@H]1CC(NS(=O)(=O)N2CC(F)(F)C2)CC1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
The InChIKey is FQPDNBHZAYTJTI-VOMCLLRMSA-N. The full InChI is InChI=1S/C17H21F2N7O2S/c1-2-10-5-11(24-29(27,28)25-8-17(18,19)9-25)6-12(10)16-23-22-14-7-21-15-13(26(14)16)3-4-20-15/h3-4,7,10-12,20,24H,2,5-6,8-9H2,1H3/t10-,11?,12?/m1/s1.
What are the key properties of N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide?
N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide has a molecular weight of 425.47 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide is sourced from PubChem (CID 162569422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).