(Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide

C21H20F3N7O — CID 162444346

IUPAC(Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide
SMILESN/C(=C\N(N)c1cnc(N2CC3CC2C3)c(F)c1)C(=O)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C21H20F3N7O/c22-14-4-13-18(5-15(14)23)27-7-19(13)29-21(32)17(25)9-31(26)12-3-16(24)20(28-6-12)30-8-10-1-11(30)2-10/h3-7,9-11,27H,1-2,8,25-26H2,(H,29,32)/b17-9-
InChIKeyUNPTWQXLOMHRGI-MFOYZWKCSA-N
MW443.43 g/mol
LogP2.70
Rot. Bonds5

About (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide

(Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide (PubChem CID 162444346) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide
PubChem CID162444346
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name(Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide
SMILESN/C(=C\N(N)c1cnc(N2CC3CC2C3)c(F)c1)C(=O)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C21H20F3N7O/c22-14-4-13-18(5-15(14)23)27-7-19(13)29-21(32)17(25)9-31(26)12-3-16(24)20(28-6-12)30-8-10-1-11(30)2-10/h3-7,9-11,27H,1-2,8,25-26H2,(H,29,32)/b17-9-
InChIKeyUNPTWQXLOMHRGI-MFOYZWKCSA-N
XLogP2.70
TPSA116.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide with MolForge

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Related Compounds

N-cyclobutyl-N'-(5,6-difluoro-1H-indol-3-yl)oxamide
CID 156720645
1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide
CID 162444347
N-(5,6-difluoro-1H-indol-3-yl)-5-fluoro-6-[6-(2,2,2-trifluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]pyridine-3-carboxamide
CID 162444921
N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162444582
N-(5,6-difluoro-1H-indol-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 154652690
N'-(5,6-difluoro-1H-indol-3-yl)-N-[(3R)-spiro[4.5]decan-3-yl]oxamide
CID 167322962
N-(5,6-difluoro-1H-indol-3-yl)-5-[4-(trifluoromethoxy)piperidin-1-yl]pyrazine-2-carboxamide
CID 162445071
1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
CID 156574923
N-(5,6-difluoro-1H-indol-3-yl)-6-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxamide
CID 162445062
N-(5,6-difluoro-1H-indol-3-yl)-5-phenylpyrazolidine-3-carboxamide
CID 168678351
N-(5,6-difluoro-1H-indol-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 169016662
4-benzyl-N-(5,6-difluoro-1H-indol-3-yl)morpholine-2-carboxamide
CID 162705279

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide (CID 162444346) is (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide is N/C(=C\N(N)c1cnc(N2CC3CC2C3)c(F)c1)C(=O)Nc1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide?
The InChIKey is UNPTWQXLOMHRGI-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H20F3N7O/c22-14-4-13-18(5-15(14)23)27-7-19(13)29-21(32)17(25)9-31(26)12-3-16(24)20(28-6-12)30-8-10-1-11(30)2-10/h3-7,9-11,27H,1-2,8,25-26H2,(H,29,32)/b17-9-.
What are the key properties of (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide?
(Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide has a molecular weight of 443.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-5-fluoro-3-pyridinyl]amino]-N-(5,6-difluoro-1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 162444346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).