N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide

C20H17FIN5O — CID 134546825

IUPACN-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide
SMILESNc1cc(I)ccc1NC(=O)C1=CC2C=NN(Cc3cncc(F)c3)C2C=C1
InChIInChI=1S/C20H17FIN5O/c21-15-5-12(8-24-10-15)11-27-19-4-1-13(6-14(19)9-25-27)20(28)26-18-3-2-16(22)7-17(18)23/h1-10,14,19H,11,23H2,(H,26,28)
InChIKeyPECRSTJDAWNQNS-UHFFFAOYSA-N
MW489.29 g/mol
LogP3.33
Rot. Bonds4

About N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide

N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide (PubChem CID 134546825) has the molecular formula C20H17FIN5O and a molecular weight of 489.29 g/mol. Its IUPAC name is N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide
PubChem CID134546825
Molecular FormulaC20H17FIN5O
Molecular Weight489.29 g/mol
Exact Mass489.05
IUPAC NameN-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide
SMILESNc1cc(I)ccc1NC(=O)C1=CC2C=NN(Cc3cncc(F)c3)C2C=C1
InChIInChI=1S/C20H17FIN5O/c21-15-5-12(8-24-10-15)11-27-19-4-1-13(6-14(19)9-25-27)20(28)26-18-3-2-16(22)7-17(18)23/h1-10,14,19H,11,23H2,(H,26,28)
InChIKeyPECRSTJDAWNQNS-UHFFFAOYSA-N
XLogP3.33
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-methylphenyl)-1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxamide
CID 135242542
N-(2-amino-4-iodophenyl)-2-methylsulfanylacetamide
CID 164649538
N-[5-fluoro-2-[(5-fluoro-3-pyridinyl)methyl]phenyl]-2-methylpropanamide
CID 58459109
[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate
CID 139538291
N-(2-amino-4-fluorophenyl)pyridine-4-carboxamide
CID 16772506
N-(3-amino-2-chlorophenyl)-5-fluoropyridine-3-carboxamide
CID 114270026
N-[4-(2-aminoethyl)phenyl]-5-fluoropyridine-3-carboxamide
CID 104785334
2-bromo-N-(5-fluoro-3-pyridinyl)-5-iodobenzamide
CID 114217625
1-(2-fluoro-4-iodophenyl)-3-pyrazin-2-ylurea
CID 110492640
2-(2-amino-4-iodoanilino)-N-methylacetamide
CID 66066263
methyl 2-(2-amino-4-iodoanilino)acetate
CID 66066838
1-(3-amino-4-pyridinyl)-3-(2,4-difluorophenyl)urea
CID 63062599

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide?
The IUPAC name of N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide (CID 134546825) is N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide.
What is the SMILES notation for N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide?
The canonical SMILES for N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide is Nc1cc(I)ccc1NC(=O)C1=CC2C=NN(Cc3cncc(F)c3)C2C=C1.
What is the InChIKey of N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide?
The InChIKey is PECRSTJDAWNQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FIN5O/c21-15-5-12(8-24-10-15)11-27-19-4-1-13(6-14(19)9-25-27)20(28)26-18-3-2-16(22)7-17(18)23/h1-10,14,19H,11,23H2,(H,26,28).
What are the key properties of N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide?
N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide has a molecular weight of 489.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-iodophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]-3a,7a-dihydroindazole-5-carboxamide is sourced from PubChem (CID 134546825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).