4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C27H32FN7O4S — CID 138703472

IUPAC4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C27H32FN7O4S/c1-27(2,37)25(28)13-31-26(36)21-12-30-23(24-5-4-20-6-16(10-29)11-32-35(20)24)9-22(21)33-19-7-17-14-34(40(3,38)39)15-18(17)8-19/h4-6,9,11-12,17-19,25,37H,7-8,13-15H2,1-3H3,(H,30,33)(H,31,36)/t17-,18+,19?,25-/m1/s1
InChIKeyGUQQBNXZMNTTTP-AJTWEZSDSA-N
MW569.66 g/mol
LogP2.19
Rot. Bonds8

About 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703472) has the molecular formula C27H32FN7O4S and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703472
Molecular FormulaC27H32FN7O4S
Molecular Weight569.66 g/mol
Exact Mass569.22
IUPAC Name4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C1
InChIInChI=1S/C27H32FN7O4S/c1-27(2,37)25(28)13-31-26(36)21-12-30-23(24-5-4-20-6-16(10-29)11-32-35(20)24)9-22(21)33-19-7-17-14-34(40(3,38)39)15-18(17)8-19/h4-6,9,11-12,17-19,25,37H,7-8,13-15H2,1-3H3,(H,30,33)(H,31,36)/t17-,18+,19?,25-/m1/s1
InChIKeyGUQQBNXZMNTTTP-AJTWEZSDSA-N
XLogP2.19
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703472) is 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C[C@@H]2CN(S(C)(=O)=O)C[C@@H]2C1.
What is the InChIKey of 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is GUQQBNXZMNTTTP-AJTWEZSDSA-N. The full InChI is InChI=1S/C27H32FN7O4S/c1-27(2,37)25(28)13-31-26(36)21-12-30-23(24-5-4-20-6-16(10-29)11-32-35(20)24)9-22(21)33-19-7-17-14-34(40(3,38)39)15-18(17)8-19/h4-6,9,11-12,17-19,25,37H,7-8,13-15H2,1-3H3,(H,30,33)(H,31,36)/t17-,18+,19?,25-/m1/s1.
What are the key properties of 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).