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]-2-pyrrolidin-1-ylethanone

C30H40N8O — CID 138686511

IUPAC1-[(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]-2-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN5CCCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N8O/c1-18(2)27-28(23-15-38-30(31-17-32-38)22(6)21(23)5)33-24-9-10-25(34-29(24)27)36-13-20(4)37(14-19(36)3)26(39)16-35-11-7-8-12-35/h9-10,15,17-20,33H,7-8,11-14,16H2,1-6H3/t19-,20+/m0/s1
InChIKeyNXNOOMXRIPLFEP-VQTJNVASSA-N
MW528.71 g/mol
LogP4.53
Rot. Bonds5

About 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]-2-pyrrolidin-1-ylethanone

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]-2-pyrrolidin-1-ylethanone (PubChem CID 138686511) has the molecular formula C30H40N8O and a molecular weight of 528.71 g/mol. Its IUPAC name is 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]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(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]-2-pyrrolidin-1-ylethanone
PubChem CID138686511
Molecular FormulaC30H40N8O
Molecular Weight528.71 g/mol
Exact Mass528.33
IUPAC Name1-[(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]-2-pyrrolidin-1-ylethanone
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN5CCCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N8O/c1-18(2)27-28(23-15-38-30(31-17-32-38)22(6)21(23)5)33-24-9-10-25(34-29(24)27)36-13-20(4)37(14-19(36)3)26(39)16-35-11-7-8-12-35/h9-10,15,17-20,33H,7-8,11-14,16H2,1-6H3/t19-,20+/m0/s1
InChIKeyNXNOOMXRIPLFEP-VQTJNVASSA-N
XLogP4.53
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 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]-2-pyrrolidin-1-ylethanone (CID 138686511) is 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]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 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]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 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]-2-pyrrolidin-1-ylethanone is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN5CCCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 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]-2-pyrrolidin-1-ylethanone?
The InChIKey is NXNOOMXRIPLFEP-VQTJNVASSA-N. The full InChI is InChI=1S/C30H40N8O/c1-18(2)27-28(23-15-38-30(31-17-32-38)22(6)21(23)5)33-24-9-10-25(34-29(24)27)36-13-20(4)37(14-19(36)3)26(39)16-35-11-7-8-12-35/h9-10,15,17-20,33H,7-8,11-14,16H2,1-6H3/t19-,20+/m0/s1.
What are the key properties of 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]-2-pyrrolidin-1-ylethanone?
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]-2-pyrrolidin-1-ylethanone has a molecular weight of 528.71 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 138686511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).