6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide

C30H32FN7O2 — CID 146435666

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2ccccn2)CC1
InChIInChI=1S/C30H32FN7O2/c1-30(2,40)28(31)18-35-29(39)23-17-34-26(27-11-10-22-13-19(15-32)16-36-38(22)27)14-25(23)37-21-8-6-20(7-9-21)24-5-3-4-12-33-24/h3-5,10-14,16-17,20-21,28,40H,6-9,18H2,1-2H3,(H,34,37)(H,35,39)/t20?,21?,28-/m1/s1
InChIKeyWRMXELRPNWJTPS-JQPIXXOSSA-N
MW541.63 g/mol
LogP4.64
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide (PubChem CID 146435666) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide
PubChem CID146435666
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2ccccn2)CC1
InChIInChI=1S/C30H32FN7O2/c1-30(2,40)28(31)18-35-29(39)23-17-34-26(27-11-10-22-13-19(15-32)16-36-38(22)27)14-25(23)37-21-8-6-20(7-9-21)24-5-3-4-12-33-24/h3-5,10-14,16-17,20-21,28,40H,6-9,18H2,1-2H3,(H,34,37)(H,35,39)/t20?,21?,28-/m1/s1
InChIKeyWRMXELRPNWJTPS-JQPIXXOSSA-N
XLogP4.64
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide (CID 146435666) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2ccccn2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide?
The InChIKey is WRMXELRPNWJTPS-JQPIXXOSSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-30(2,40)28(31)18-35-29(39)23-17-34-26(27-11-10-22-13-19(15-32)16-36-38(22)27)14-25(23)37-21-8-6-20(7-9-21)24-5-3-4-12-33-24/h3-5,10-14,16-17,20-21,28,40H,6-9,18H2,1-2H3,(H,34,37)(H,35,39)/t20?,21?,28-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 4.64, 8 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-pyridin-2-ylcyclohexyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 146435666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).