3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one

C31H40F2N8O — CID 138686454

IUPAC3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCC(F)(F)C5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H40F2N8O/c1-18(2)27-28(23-15-41-30(34-17-35-41)22(6)21(23)5)36-24-7-8-25(37-29(24)27)39-13-20(4)40(14-19(39)3)26(42)9-11-38-12-10-31(32,33)16-38/h7-8,15,17-20,36H,9-14,16H2,1-6H3/t19-,20+/m0/s1
InChIKeyUNJGLRVIQGCRDN-VQTJNVASSA-N
MW578.71 g/mol
LogP5.17
Rot. Bonds6

About 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one

3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 138686454) has the molecular formula C31H40F2N8O and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID138686454
Molecular FormulaC31H40F2N8O
Molecular Weight578.71 g/mol
Exact Mass578.33
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCC(F)(F)C5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H40F2N8O/c1-18(2)27-28(23-15-41-30(34-17-35-41)22(6)21(23)5)36-24-7-8-25(37-29(24)27)39-13-20(4)40(14-19(39)3)26(42)9-11-38-12-10-31(32,33)16-38/h7-8,15,17-20,36H,9-14,16H2,1-6H3/t19-,20+/m0/s1
InChIKeyUNJGLRVIQGCRDN-VQTJNVASSA-N
XLogP5.17
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one (CID 138686454) is 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCC(F)(F)C5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is UNJGLRVIQGCRDN-VQTJNVASSA-N. The full InChI is InChI=1S/C31H40F2N8O/c1-18(2)27-28(23-15-41-30(34-17-35-41)22(6)21(23)5)36-24-7-8-25(37-29(24)27)39-13-20(4)40(14-19(39)3)26(42)9-11-38-12-10-31(32,33)16-38/h7-8,15,17-20,36H,9-14,16H2,1-6H3/t19-,20+/m0/s1.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one?
3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 578.71 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)-1-[(2R,5S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 138686454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).