N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C30H31F3N6O2 — CID 90655294

IUPACN-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C30H31F3N6O2/c1-3-19-4-5-21(15-26(19)37-29(41)23-14-20-8-9-34-27(20)35-17-23)28(40)36-24-7-6-22(25(16-24)30(31,32)33)18-39-12-10-38(2)11-13-39/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)
InChIKeyHUSRTGBJPIPAKE-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.40
Rot. Bonds7

About N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 90655294) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID90655294
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC NameN-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C30H31F3N6O2/c1-3-19-4-5-21(15-26(19)37-29(41)23-14-20-8-9-34-27(20)35-17-23)28(40)36-24-7-6-22(25(16-24)30(31,32)33)18-39-12-10-38(2)11-13-39/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,34,35)(H,36,40)(H,37,41)
InChIKeyHUSRTGBJPIPAKE-UHFFFAOYSA-N
XLogP5.40
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 90655294) is N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1.
What is the InChIKey of N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is HUSRTGBJPIPAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-3-19-4-5-21(15-26(19)37-29(41)23-14-20-8-9-34-27(20)35-17-23)28(40)36-24-7-6-22(25(16-24)30(31,32)33)18-39-12-10-38(2)11-13-39/h4-9,14-17H,3,10-13,18H2,1-2H3,(H,34,35)(H,36,40)(H,37,41).
What are the key properties of N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 90655294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).