3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

C23H28FN5O3S — CID 156799652

IUPAC3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCn1[nH]c(=O)cc1NC1Cc2cc3cnc(C4CC4)cc3c(S(=O)(=O)NCC(C)(C)F)c2C1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,24)12-26-33(31,32)22-17-8-16(27-20-10-21(30)28-29(20)3)7-14(17)6-15-11-25-19(9-18(15)22)13-4-5-13/h6,9-11,13,16,26-27H,4-5,7-8,12H2,1-3H3,(H,28,30)
InChIKeyRRWGLDHOCJIJEE-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.74
Rot. Bonds7

About 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (PubChem CID 156799652) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
PubChem CID156799652
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCn1[nH]c(=O)cc1NC1Cc2cc3cnc(C4CC4)cc3c(S(=O)(=O)NCC(C)(C)F)c2C1
InChIInChI=1S/C23H28FN5O3S/c1-23(2,24)12-26-33(31,32)22-17-8-16(27-20-10-21(30)28-29(20)3)7-14(17)6-15-11-25-19(9-18(15)22)13-4-5-13/h6,9-11,13,16,26-27H,4-5,7-8,12H2,1-3H3,(H,28,30)
InChIKeyRRWGLDHOCJIJEE-UHFFFAOYSA-N
XLogP2.74
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (CID 156799652) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is Cn1[nH]c(=O)cc1NC1Cc2cc3cnc(C4CC4)cc3c(S(=O)(=O)NCC(C)(C)F)c2C1.
What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The InChIKey is RRWGLDHOCJIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-23(2,24)12-26-33(31,32)22-17-8-16(27-20-10-21(30)28-29(20)3)7-14(17)6-15-11-25-19(9-18(15)22)13-4-5-13/h6,9-11,13,16,26-27H,4-5,7-8,12H2,1-3H3,(H,28,30).
What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide has a molecular weight of 473.57 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[(2-methyl-5-oxo-1H-pyrazol-3-yl)amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156799652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).