(7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

C28H31FN6O3S — CID 164896409

IUPAC(7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCn1ccc(Oc2ccncc2N[C@@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)n1
InChIInChI=1S/C28H31FN6O3S/c1-28(2,29)16-32-39(36,37)27-21-12-20(11-18(21)10-19-14-31-23(13-22(19)27)17-4-5-17)33-24-15-30-8-6-25(24)38-26-7-9-35(3)34-26/h6-10,13-15,17,20,32-33H,4-5,11-12,16H2,1-3H3/t20-/m1/s1
InChIKeyBJVXERUIYWMJDW-HXUWFJFHSA-N
MW550.66 g/mol
LogP4.64
Rot. Bonds9

About (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide

(7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (PubChem CID 164896409) has the molecular formula C28H31FN6O3S and a molecular weight of 550.66 g/mol. Its IUPAC name is (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name(7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
PubChem CID164896409
Molecular FormulaC28H31FN6O3S
Molecular Weight550.66 g/mol
Exact Mass550.22
IUPAC Name(7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide
SMILESCn1ccc(Oc2ccncc2N[C@@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)n1
InChIInChI=1S/C28H31FN6O3S/c1-28(2,29)16-32-39(36,37)27-21-12-20(11-18(21)10-19-14-31-23(13-22(19)27)17-4-5-17)33-24-15-30-8-6-25(24)38-26-7-9-35(3)34-26/h6-10,13-15,17,20,32-33H,4-5,11-12,16H2,1-3H3/t20-/m1/s1
InChIKeyBJVXERUIYWMJDW-HXUWFJFHSA-N
XLogP4.64
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The IUPAC name of (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide (CID 164896409) is (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide.
What is the SMILES notation for (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The canonical SMILES for (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is Cn1ccc(Oc2ccncc2N[C@@H]2Cc3cc4cnc(C5CC5)cc4c(S(=O)(=O)NCC(C)(C)F)c3C2)n1.
What is the InChIKey of (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
The InChIKey is BJVXERUIYWMJDW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31FN6O3S/c1-28(2,29)16-32-39(36,37)27-21-12-20(11-18(21)10-19-14-31-23(13-22(19)27)17-4-5-17)33-24-15-30-8-6-25(24)38-26-7-9-35(3)34-26/h6-10,13-15,17,20,32-33H,4-5,11-12,16H2,1-3H3/t20-/m1/s1.
What are the key properties of (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide?
(7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide has a molecular weight of 550.66 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-[[4-(1-methylpyrazol-3-yl)oxy-3-pyridinyl]amino]-7,8-dihydro-6H-cyclopenta[g]isoquinoline-5-sulfonamide is sourced from PubChem (CID 164896409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).