(3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol

C33H42FN9O2 — CID 146367259

IUPAC(3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol
SMILESC=NCc1cnn2c(-c3cc(NC45CCC(N6CCOCC6)(CC4)CC5)c(-c4cn(C[C@@H](F)C(C)(C)O)nn4)cn3)ccc2c1
InChIInChI=1S/C33H42FN9O2/c1-31(2,44)30(34)22-42-21-28(39-40-42)25-20-36-27(29-5-4-24-16-23(18-35-3)19-37-43(24)29)17-26(25)38-32-6-9-33(10-7-32,11-8-32)41-12-14-45-15-13-41/h4-5,16-17,19-21,30,44H,3,6-15,18,22H2,1-2H3,(H,36,38)/t30-,32?,33?/m1/s1
InChIKeyKTQHYQMQQOGAAZ-WUKUHOFLSA-N
MW615.76 g/mol
LogP4.55
Rot. Bonds10

About (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol

(3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol (PubChem CID 146367259) has the molecular formula C33H42FN9O2 and a molecular weight of 615.76 g/mol. Its IUPAC name is (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol
PubChem CID146367259
Molecular FormulaC33H42FN9O2
Molecular Weight615.76 g/mol
Exact Mass615.34
IUPAC Name(3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol
SMILESC=NCc1cnn2c(-c3cc(NC45CCC(N6CCOCC6)(CC4)CC5)c(-c4cn(C[C@@H](F)C(C)(C)O)nn4)cn3)ccc2c1
InChIInChI=1S/C33H42FN9O2/c1-31(2,44)30(34)22-42-21-28(39-40-42)25-20-36-27(29-5-4-24-16-23(18-35-3)19-37-43(24)29)17-26(25)38-32-6-9-33(10-7-32,11-8-32)41-12-14-45-15-13-41/h4-5,16-17,19-21,30,44H,3,6-15,18,22H2,1-2H3,(H,36,38)/t30-,32?,33?/m1/s1
InChIKeyKTQHYQMQQOGAAZ-WUKUHOFLSA-N
XLogP4.55
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol?
The IUPAC name of (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol (CID 146367259) is (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol.
What is the SMILES notation for (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol?
The canonical SMILES for (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol is C=NCc1cnn2c(-c3cc(NC45CCC(N6CCOCC6)(CC4)CC5)c(-c4cn(C[C@@H](F)C(C)(C)O)nn4)cn3)ccc2c1.
What is the InChIKey of (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol?
The InChIKey is KTQHYQMQQOGAAZ-WUKUHOFLSA-N. The full InChI is InChI=1S/C33H42FN9O2/c1-31(2,44)30(34)22-42-21-28(39-40-42)25-20-36-27(29-5-4-24-16-23(18-35-3)19-37-43(24)29)17-26(25)38-32-6-9-33(10-7-32,11-8-32)41-12-14-45-15-13-41/h4-5,16-17,19-21,30,44H,3,6-15,18,22H2,1-2H3,(H,36,38)/t30-,32?,33?/m1/s1.
What are the key properties of (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol?
(3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol has a molecular weight of 615.76 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-2-methyl-4-[4-[6-[3-[(methylideneamino)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]triazol-1-yl]butan-2-ol is sourced from PubChem (CID 146367259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).