6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C27H26FN7O2 — CID 135308073

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1
InChIInChI=1S/C27H26FN7O2/c1-27(2,37)25(28)15-32-26(36)21-14-31-23(24-4-3-20-7-16(11-29)12-33-35(20)24)10-22(21)34-19-8-17-5-6-30-13-18(17)9-19/h3-7,10,12-14,19,25,37H,8-9,15H2,1-2H3,(H,31,34)(H,32,36)/t19?,25-/m1/s1
InChIKeyJBTOUVACCYAUDR-OPEAARRCSA-N
MW499.55 g/mol
LogP3.08
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135308073) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID135308073
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1
InChIInChI=1S/C27H26FN7O2/c1-27(2,37)25(28)15-32-26(36)21-14-31-23(24-4-3-20-7-16(11-29)12-33-35(20)24)10-22(21)34-19-8-17-5-6-30-13-18(17)9-19/h3-7,10,12-14,19,25,37H,8-9,15H2,1-2H3,(H,31,34)(H,32,36)/t19?,25-/m1/s1
InChIKeyJBTOUVACCYAUDR-OPEAARRCSA-N
XLogP3.08
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-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 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 135308073) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-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)cc1NC1Cc2ccncc2C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is JBTOUVACCYAUDR-OPEAARRCSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-27(2,37)25(28)15-32-26(36)21-14-31-23(24-4-3-20-7-16(11-29)12-33-35(20)24)10-22(21)34-19-8-17-5-6-30-13-18(17)9-19/h3-7,10,12-14,19,25,37H,8-9,15H2,1-2H3,(H,31,34)(H,32,36)/t19?,25-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 135308073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).