(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H27ClN6O2 — CID 45107798

IUPAC(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)cnnc42)C3)CCC1
InChIInChI=1S/C26H27ClN6O2/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(15-29-31-24(20)32)30-22-6-3-16(14-28)11-21(22)27/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyJAMQNHGFPQGCNM-ROUUACIJSA-N
MW491.00 g/mol
LogP5.95
Rot. Bonds4

About (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 45107798) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID45107798
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)cnnc42)C3)CCC1
InChIInChI=1S/C26H27ClN6O2/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(15-29-31-24(20)32)30-22-6-3-16(14-28)11-21(22)27/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,30,31)/t17-,18-/m0/s1
InChIKeyJAMQNHGFPQGCNM-ROUUACIJSA-N
XLogP5.95
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338129
(1-methylcyclopropyl) (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338144
(1-methylcyclopropyl) (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 138980598
(1-methylcyclopropyl) 8-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 77398060
(1-methylcyclopropyl) 3-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88567399
3-chloro-4-[[7-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 58270364
(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 88567500
2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
CID 107808920
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
1-(aminomethyl)-N-(2-chloro-4-cyanophenyl)cyclobutane-1-carboxamide
CID 107808093
(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44820160
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 45107798) is (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)cnnc42)C3)CCC1.
What is the InChIKey of (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JAMQNHGFPQGCNM-ROUUACIJSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(15-29-31-24(20)32)30-22-6-3-16(14-28)11-21(22)27/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,30,31)/t17-,18-/m0/s1.
What are the key properties of (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 491.00 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-c]pyridazin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 45107798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).