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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one

C31H41FN8O — CID 138687056

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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCC(F)C5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H41FN8O/c1-18(2)28-29(24-16-40-31(33-17-34-40)22(6)21(24)5)35-25-7-8-26(36-30(25)28)38-13-20(4)39(14-19(38)3)27(41)10-12-37-11-9-23(32)15-37/h7-8,16-20,23,35H,9-15H2,1-6H3/t19-,20+,23?/m0/s1
InChIKeyNJQYUCJROAKKRP-RCCQNZRSSA-N
MW560.72 g/mol
LogP4.87
Rot. Bonds6

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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one

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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one (PubChem CID 138687056) has the molecular formula C31H41FN8O and a molecular weight of 560.72 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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one.

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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
PubChem CID138687056
Molecular FormulaC31H41FN8O
Molecular Weight560.72 g/mol
Exact Mass560.34
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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCC(F)C5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H41FN8O/c1-18(2)28-29(24-16-40-31(33-17-34-40)22(6)21(24)5)35-25-7-8-26(36-30(25)28)38-13-20(4)39(14-19(38)3)27(41)10-12-37-11-9-23(32)15-37/h7-8,16-20,23,35H,9-15H2,1-6H3/t19-,20+,23?/m0/s1
InChIKeyNJQYUCJROAKKRP-RCCQNZRSSA-N
XLogP4.87
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.87
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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one 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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one (CID 138687056) 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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one.
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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCC(F)C5)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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
The InChIKey is NJQYUCJROAKKRP-RCCQNZRSSA-N. The full InChI is InChI=1S/C31H41FN8O/c1-18(2)28-29(24-16-40-31(33-17-34-40)22(6)21(24)5)35-25-7-8-26(36-30(25)28)38-13-20(4)39(14-19(38)3)27(41)10-12-37-11-9-23(32)15-37/h7-8,16-20,23,35H,9-15H2,1-6H3/t19-,20+,23?/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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one?
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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one has a molecular weight of 560.72 g/mol, XLogP of 4.87, 6 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]-3-(3-fluoropyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 138687056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).