1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C26H30FN7O3 — CID 129229363

IUPAC1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)Cn1nc(C(N)=O)c2ccccc21)c1cccc(N)c1F
InChIInChI=1S/C26H30FN7O3/c27-22-16(5-3-6-18(22)29)19(10-11-28)31-26(37)24-14-8-9-15(12-14)34(24)21(35)13-33-20-7-2-1-4-17(20)23(32-33)25(30)36/h1-7,14-15,19,24H,8-13,28-29H2,(H2,30,36)(H,31,37)/t14-,15+,19?,24-/m0/s1
InChIKeySPMMDPJFICFNQW-BKQKAXIRSA-N
MW507.57 g/mol
LogP1.44
Rot. Bonds8

About 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229363) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129229363
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)Cn1nc(C(N)=O)c2ccccc21)c1cccc(N)c1F
InChIInChI=1S/C26H30FN7O3/c27-22-16(5-3-6-18(22)29)19(10-11-28)31-26(37)24-14-8-9-15(12-14)34(24)21(35)13-33-20-7-2-1-4-17(20)23(32-33)25(30)36/h1-7,14-15,19,24H,8-13,28-29H2,(H2,30,36)(H,31,37)/t14-,15+,19?,24-/m0/s1
InChIKeySPMMDPJFICFNQW-BKQKAXIRSA-N
XLogP1.44
TPSA162.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229363) is 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)Cn1nc(C(N)=O)c2ccccc21)c1cccc(N)c1F.
What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is SPMMDPJFICFNQW-BKQKAXIRSA-N. The full InChI is InChI=1S/C26H30FN7O3/c27-22-16(5-3-6-18(22)29)19(10-11-28)31-26(37)24-14-8-9-15(12-14)34(24)21(35)13-33-20-7-2-1-4-17(20)23(32-33)25(30)36/h1-7,14-15,19,24H,8-13,28-29H2,(H2,30,36)(H,31,37)/t14-,15+,19?,24-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,4S)-3-[[3-amino-1-(3-amino-2-fluorophenyl)propyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).