N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide

C29H40F3N7O — CID 118710470

IUPACN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide
SMILESCN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12
InChIInChI=1S/C29H40F3N7O/c1-28(2,3)27-35-23(29(30,31)32)18-24(36-27)39-16-14-38(15-17-39)13-9-8-12-33-26(40)25-21(19-37(4)5)20-10-6-7-11-22(20)34-25/h6-7,10-11,18,34H,8-9,12-17,19H2,1-5H3,(H,33,40)
InChIKeyDKBPQSXNYNGHQK-UHFFFAOYSA-N
MW559.68 g/mol
LogP4.67
Rot. Bonds9

About N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide

N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide (PubChem CID 118710470) has the molecular formula C29H40F3N7O and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide
PubChem CID118710470
Molecular FormulaC29H40F3N7O
Molecular Weight559.68 g/mol
Exact Mass559.32
IUPAC NameN-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide
SMILESCN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12
InChIInChI=1S/C29H40F3N7O/c1-28(2,3)27-35-23(29(30,31)32)18-24(36-27)39-16-14-38(15-17-39)13-9-8-12-33-26(40)25-21(19-37(4)5)20-10-6-7-11-22(20)34-25/h6-7,10-11,18,34H,8-9,12-17,19H2,1-5H3,(H,33,40)
InChIKeyDKBPQSXNYNGHQK-UHFFFAOYSA-N
XLogP4.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide (CID 118710470) is N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide is CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)[nH]c2ccccc12.
What is the InChIKey of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide?
The InChIKey is DKBPQSXNYNGHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N7O/c1-28(2,3)27-35-23(29(30,31)32)18-24(36-27)39-16-14-38(15-17-39)13-9-8-12-33-26(40)25-21(19-37(4)5)20-10-6-7-11-22(20)34-25/h6-7,10-11,18,34H,8-9,12-17,19H2,1-5H3,(H,33,40).
What are the key properties of N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide?
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-[(dimethylamino)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118710470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).