N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide

C27H29F3N6O — CID 165142466

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(Cc3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H29F3N6O/c1-34-6-8-35(9-7-34)16-19-10-23(27(28,29)30)13-24(11-19)33-26(37)22-3-2-21-4-5-36(25(21)12-22)17-20-14-31-18-32-15-20/h2-3,10-15,18H,4-9,16-17H2,1H3,(H,33,37)
InChIKeyAZHHFKCTZBNPTO-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.06
Rot. Bonds6

About N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide

N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide (PubChem CID 165142466) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
PubChem CID165142466
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide
SMILESCN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(Cc3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H29F3N6O/c1-34-6-8-35(9-7-34)16-19-10-23(27(28,29)30)13-24(11-19)33-26(37)22-3-2-21-4-5-36(25(21)12-22)17-20-14-31-18-32-15-20/h2-3,10-15,18H,4-9,16-17H2,1H3,(H,33,37)
InChIKeyAZHHFKCTZBNPTO-UHFFFAOYSA-N
XLogP4.06
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide (CID 165142466) is N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide is CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)N(Cc3cncnc3)CC4)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?
The InChIKey is AZHHFKCTZBNPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-34-6-8-35(9-7-34)16-19-10-23(27(28,29)30)13-24(11-19)33-26(37)22-3-2-21-4-5-36(25(21)12-22)17-20-14-31-18-32-15-20/h2-3,10-15,18H,4-9,16-17H2,1H3,(H,33,37).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(pyrimidin-5-ylmethyl)-2,3-dihydroindole-6-carboxamide is sourced from PubChem (CID 165142466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).