1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide

C24H23F3N6O3 — CID 110163136

IUPAC1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O
InChIInChI=1S/C24H23F3N6O3/c25-24(26,27)23-30-16-4-1-2-5-17(16)33(23)10-3-6-20(35)31-12-18(19(34)13-31)32-11-8-15-14(21(28)36)7-9-29-22(15)32/h1-2,4-5,7-9,11,18-19,34H,3,6,10,12-13H2,(H2,28,36)/t18-,19-/m1/s1
InChIKeyGKYMPSVAKOZTJZ-RTBURBONSA-N
MW500.48 g/mol
LogP2.73
Rot. Bonds6

About 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide

1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 110163136) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
PubChem CID110163136
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O
InChIInChI=1S/C24H23F3N6O3/c25-24(26,27)23-30-16-4-1-2-5-17(16)33(23)10-3-6-20(35)31-12-18(19(34)13-31)32-11-8-15-14(21(28)36)7-9-29-22(15)32/h1-2,4-5,7-9,11,18-19,34H,3,6,10,12-13H2,(H2,28,36)/t18-,19-/m1/s1
InChIKeyGKYMPSVAKOZTJZ-RTBURBONSA-N
XLogP2.73
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide (CID 110163136) is 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide is NC(=O)c1ccnc2c1ccn2[C@@H]1CN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?
The InChIKey is GKYMPSVAKOZTJZ-RTBURBONSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c25-24(26,27)23-30-16-4-1-2-5-17(16)33(23)10-3-6-20(35)31-12-18(19(34)13-31)32-11-8-15-14(21(28)36)7-9-29-22(15)32/h1-2,4-5,7-9,11,18-19,34H,3,6,10,12-13H2,(H2,28,36)/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?
1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 110163136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).