6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide

C23H25N7O2 — CID 138704283

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@@H]1CCC[C@@H](C(=O)NC)C1
InChIInChI=1S/C23H25N7O2/c1-25-22(31)15-4-3-5-16(9-15)29-19-10-20(27-13-18(19)23(32)26-2)21-7-6-17-8-14(11-24)12-28-30(17)21/h6-8,10,12-13,15-16H,3-5,9H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)/t15-,16-/m1/s1
InChIKeyDWCMCTPCRUZXEM-HZPDHXFCSA-N
MW431.50 g/mol
LogP2.34
Rot. Bonds5

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138704283) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide
PubChem CID138704283
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@@H]1CCC[C@@H](C(=O)NC)C1
InChIInChI=1S/C23H25N7O2/c1-25-22(31)15-4-3-5-16(9-15)29-19-10-20(27-13-18(19)23(32)26-2)21-7-6-17-8-14(11-24)12-28-30(17)21/h6-8,10,12-13,15-16H,3-5,9H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)/t15-,16-/m1/s1
InChIKeyDWCMCTPCRUZXEM-HZPDHXFCSA-N
XLogP2.34
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide (CID 138704283) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide is CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@@H]1CCC[C@@H](C(=O)NC)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide?
The InChIKey is DWCMCTPCRUZXEM-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-25-22(31)15-4-3-5-16(9-15)29-19-10-20(27-13-18(19)23(32)26-2)21-7-6-17-8-14(11-24)12-28-30(17)21/h6-8,10,12-13,15-16H,3-5,9H2,1-2H3,(H,25,31)(H,26,32)(H,27,29)/t15-,16-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[(1R,3R)-3-(methylcarbamoyl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).