2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

C26H31F3N6O — CID 42603041

IUPAC2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H31F3N6O/c1-25(2,35-14-12-33(13-15-35)22-6-5-19(16-31-22)26(27,28)29)24(36)34-10-7-18(8-11-34)21-17-32-23-20(21)4-3-9-30-23/h3-6,9,16-18H,7-8,10-15H2,1-2H3,(H,30,32)
InChIKeyTXYSKJLXSFXZST-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.28
Rot. Bonds4

About 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 42603041) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID42603041
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H31F3N6O/c1-25(2,35-14-12-33(13-15-35)22-6-5-19(16-31-22)26(27,28)29)24(36)34-10-7-18(8-11-34)21-17-32-23-20(21)4-3-9-30-23/h3-6,9,16-18H,7-8,10-15H2,1-2H3,(H,30,32)
InChIKeyTXYSKJLXSFXZST-UHFFFAOYSA-N
XLogP4.28
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 42603041) is 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is CC(C)(C(=O)N1CCC(c2c[nH]c3ncccc23)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is TXYSKJLXSFXZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-25(2,35-14-12-33(13-15-35)22-6-5-19(16-31-22)26(27,28)29)24(36)34-10-7-18(8-11-34)21-17-32-23-20(21)4-3-9-30-23/h3-6,9,16-18H,7-8,10-15H2,1-2H3,(H,30,32).
What are the key properties of 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 500.57 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42603041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).