4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C39H41F2N7O2 — CID 176931947

IUPAC4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(-c3ccc(C4CCN(c5ccc(N)cc5F)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
InChIInChI=1S/C39H41F2N7O2/c1-45(2)39(50)34-23-32-30(27-8-6-25(7-9-27)26-12-18-46(19-13-26)35-11-10-29(42)21-33(35)40)22-31(37(41)38(32)44-34)28-5-3-16-47(24-28)36(49)14-20-48-17-4-15-43-48/h4-11,15,17,21-23,26,44H,3,12-14,16,18-20,24,42H2,1-2H3
InChIKeyFDZMABDEBPISES-UHFFFAOYSA-N
MW677.80 g/mol
LogP6.68
Rot. Bonds8

About 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176931947) has the molecular formula C39H41F2N7O2 and a molecular weight of 677.80 g/mol. Its IUPAC name is 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID176931947
Molecular FormulaC39H41F2N7O2
Molecular Weight677.80 g/mol
Exact Mass677.33
IUPAC Name4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(-c3ccc(C4CCN(c5ccc(N)cc5F)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1
InChIInChI=1S/C39H41F2N7O2/c1-45(2)39(50)34-23-32-30(27-8-6-25(7-9-27)26-12-18-46(19-13-26)35-11-10-29(42)21-33(35)40)22-31(37(41)38(32)44-34)28-5-3-16-47(24-28)36(49)14-20-48-17-4-15-43-48/h4-11,15,17,21-23,26,44H,3,12-14,16,18-20,24,42H2,1-2H3
InChIKeyFDZMABDEBPISES-UHFFFAOYSA-N
XLogP6.68
TPSA103.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176931947) is 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(-c3ccc(C4CCN(c5ccc(N)cc5F)CC4)cc3)cc(C3=CCCN(C(=O)CCn4cccn4)C3)c(F)c2[nH]1.
What is the InChIKey of 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is FDZMABDEBPISES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N7O2/c1-45(2)39(50)34-23-32-30(27-8-6-25(7-9-27)26-12-18-46(19-13-26)35-11-10-29(42)21-33(35)40)22-31(37(41)38(32)44-34)28-5-3-16-47(24-28)36(49)14-20-48-17-4-15-43-48/h4-11,15,17,21-23,26,44H,3,12-14,16,18-20,24,42H2,1-2H3.
What are the key properties of 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?
4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 677.80 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]phenyl]-7-fluoro-N,N-dimethyl-6-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176931947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).