(difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine

C23H23F3N6O — CID 143689587

IUPAC(difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine
SMILESCNC.[H]/N=C/c1cc(C(O)(c2c[nH]c3ncccc23)N(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C21H16F3N5O.C2H7N/c22-15-4-6-16(7-5-15)28-19-8-3-14(10-13(19)11-25)21(30,29(23)24)18-12-27-20-17(18)2-1-9-26-20;1-3-2/h1-12,25,28,30H,(H,26,27);3H,1-2H3/b25-11+;
InChIKeyWHUPGZPAWKKOBF-ZRASAZTRSA-N
MW456.47 g/mol
LogP4.54
Rot. Bonds6

About (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine

(difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine (PubChem CID 143689587) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine.

Molecular Properties

Compound Name(difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine
PubChem CID143689587
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name(difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine
SMILESCNC.[H]/N=C/c1cc(C(O)(c2c[nH]c3ncccc23)N(F)F)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C21H16F3N5O.C2H7N/c22-15-4-6-16(7-5-15)28-19-8-3-14(10-13(19)11-25)21(30,29(23)24)18-12-27-20-17(18)2-1-9-26-20;1-3-2/h1-12,25,28,30H,(H,26,27);3H,1-2H3/b25-11+;
InChIKeyWHUPGZPAWKKOBF-ZRASAZTRSA-N
XLogP4.54
TPSA100.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine?
The IUPAC name of (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine (CID 143689587) is (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine.
What is the SMILES notation for (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine?
The canonical SMILES for (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine is CNC.[H]/N=C/c1cc(C(O)(c2c[nH]c3ncccc23)N(F)F)ccc1Nc1ccc(F)cc1.
What is the InChIKey of (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine?
The InChIKey is WHUPGZPAWKKOBF-ZRASAZTRSA-N. The full InChI is InChI=1S/C21H16F3N5O.C2H7N/c22-15-4-6-16(7-5-15)28-19-8-3-14(10-13(19)11-25)21(30,29(23)24)18-12-27-20-17(18)2-1-9-26-20;1-3-2/h1-12,25,28,30H,(H,26,27);3H,1-2H3/b25-11+;.
What are the key properties of (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine?
(difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine has a molecular weight of 456.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (difluoroamino)-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;N-methylmethanamine is sourced from PubChem (CID 143689587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).