4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile

C28H25FN6O — CID 50938604

IUPAC4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile
SMILESCC1(C)CN(c2c(C#N)c(-c3ccccn3)nc3cc(F)ccc23)c2cc(N3CCOCC3)cnc21
InChIInChI=1S/C28H25FN6O/c1-28(2)17-35(24-14-19(16-32-27(24)28)34-9-11-36-12-10-34)26-20-7-6-18(29)13-23(20)33-25(21(26)15-30)22-5-3-4-8-31-22/h3-8,13-14,16H,9-12,17H2,1-2H3
InChIKeyPAOBTCQZJUXIGT-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.97
Rot. Bonds3

About 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile

4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile (PubChem CID 50938604) has the molecular formula C28H25FN6O and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile
PubChem CID50938604
Molecular FormulaC28H25FN6O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile
SMILESCC1(C)CN(c2c(C#N)c(-c3ccccn3)nc3cc(F)ccc23)c2cc(N3CCOCC3)cnc21
InChIInChI=1S/C28H25FN6O/c1-28(2)17-35(24-14-19(16-32-27(24)28)34-9-11-36-12-10-34)26-20-7-6-18(29)13-23(20)33-25(21(26)15-30)22-5-3-4-8-31-22/h3-8,13-14,16H,9-12,17H2,1-2H3
InChIKeyPAOBTCQZJUXIGT-UHFFFAOYSA-N
XLogP4.97
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile?
The IUPAC name of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile (CID 50938604) is 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile is CC1(C)CN(c2c(C#N)c(-c3ccccn3)nc3cc(F)ccc23)c2cc(N3CCOCC3)cnc21.
What is the InChIKey of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile?
The InChIKey is PAOBTCQZJUXIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O/c1-28(2)17-35(24-14-19(16-32-27(24)28)34-9-11-36-12-10-34)26-20-7-6-18(29)13-23(20)33-25(21(26)15-30)22-5-3-4-8-31-22/h3-8,13-14,16H,9-12,17H2,1-2H3.
What are the key properties of 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile?
4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile has a molecular weight of 480.55 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-6-morpholin-4-yl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-2-pyridin-2-ylquinoline-3-carbonitrile is sourced from PubChem (CID 50938604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).