N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide

C32H29F3N8O3 — CID 67530568

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)n3ccc4cc(Oc5cc(NC(=O)c6cccnc6)ncn5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N8O3/c1-41-11-13-42(14-12-41)19-23-4-5-24(16-26(23)32(33,34)35)39-31(45)43-10-8-21-15-25(6-7-27(21)43)46-29-17-28(37-20-38-29)40-30(44)22-3-2-9-36-18-22/h2-10,15-18,20H,11-14,19H2,1H3,(H,39,45)(H,37,38,40,44)
InChIKeyKPQBTHBDQVRZPI-UHFFFAOYSA-N
MW630.63 g/mol
LogP5.72
Rot. Bonds7

About N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 67530568) has the molecular formula C32H29F3N8O3 and a molecular weight of 630.63 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID67530568
Molecular FormulaC32H29F3N8O3
Molecular Weight630.63 g/mol
Exact Mass630.23
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)n3ccc4cc(Oc5cc(NC(=O)c6cccnc6)ncn5)ccc43)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H29F3N8O3/c1-41-11-13-42(14-12-41)19-23-4-5-24(16-26(23)32(33,34)35)39-31(45)43-10-8-21-15-25(6-7-27(21)43)46-29-17-28(37-20-38-29)40-30(44)22-3-2-9-36-18-22/h2-10,15-18,20H,11-14,19H2,1H3,(H,39,45)(H,37,38,40,44)
InChIKeyKPQBTHBDQVRZPI-UHFFFAOYSA-N
XLogP5.72
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide (CID 67530568) is N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide is CN1CCN(Cc2ccc(NC(=O)n3ccc4cc(Oc5cc(NC(=O)c6cccnc6)ncn5)ccc43)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is KPQBTHBDQVRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O3/c1-41-11-13-42(14-12-41)19-23-4-5-24(16-26(23)32(33,34)35)39-31(45)43-10-8-21-15-25(6-7-27(21)43)46-29-17-28(37-20-38-29)40-30(44)22-3-2-9-36-18-22/h2-10,15-18,20H,11-14,19H2,1H3,(H,39,45)(H,37,38,40,44).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[6-(pyridine-3-carbonylamino)pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 67530568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).