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

C29H29F3N6O2 — CID 25118036

IUPACN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C29H29F3N6O2/c1-18-3-4-20(14-25(18)36-28(40)22-13-19-7-8-33-26(19)34-16-22)27(39)35-23-6-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,33,34)(H,35,39)(H,36,40)
InChIKeyXMTCFSFHPPARKV-UHFFFAOYSA-N
MW550.59 g/mol
LogP5.14
Rot. Bonds6

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

N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 25118036) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[2-methyl-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-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID25118036
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC NameN-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIInChI=1S/C29H29F3N6O2/c1-18-3-4-20(14-25(18)36-28(40)22-13-19-7-8-33-26(19)34-16-22)27(39)35-23-6-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,33,34)(H,35,39)(H,36,40)
InChIKeyXMTCFSFHPPARKV-UHFFFAOYSA-N
XLogP5.14
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-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-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 25118036) is N-[2-methyl-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-methyl-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-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1.
What is the InChIKey of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XMTCFSFHPPARKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-18-3-4-20(14-25(18)36-28(40)22-13-19-7-8-33-26(19)34-16-22)27(39)35-23-6-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,33,34)(H,35,39)(H,36,40).
What are the key properties of N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-[2-methyl-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 550.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-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 25118036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).