[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone

C27H33FN6OS — CID 166052303

IUPAC[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone
SMILESCc1c(C2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12
InChIInChI=1S/C27H33FN6OS/c1-14(2)21-22-16(4)24(17-5-7-33(8-6-17)27(35)20-10-19(28)11-29-20)36-26(22)32-23(21)18-9-15(3)25-30-13-31-34(25)12-18/h9,12-14,17,19-20,29,32H,5-8,10-11H2,1-4H3/t19-,20+/m0/s1
InChIKeyNMIYSEJZZQOZEB-VQTJNVASSA-N
MW508.67 g/mol
LogP5.09
Rot. Bonds4

About [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone

[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone (PubChem CID 166052303) has the molecular formula C27H33FN6OS and a molecular weight of 508.67 g/mol. Its IUPAC name is [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone
PubChem CID166052303
Molecular FormulaC27H33FN6OS
Molecular Weight508.67 g/mol
Exact Mass508.24
IUPAC Name[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone
SMILESCc1c(C2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12
InChIInChI=1S/C27H33FN6OS/c1-14(2)21-22-16(4)24(17-5-7-33(8-6-17)27(35)20-10-19(28)11-29-20)36-26(22)32-23(21)18-9-15(3)25-30-13-31-34(25)12-18/h9,12-14,17,19-20,29,32H,5-8,10-11H2,1-4H3/t19-,20+/m0/s1
InChIKeyNMIYSEJZZQOZEB-VQTJNVASSA-N
XLogP5.09
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone (CID 166052303) is [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone is Cc1c(C2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)sc2[nH]c(-c3cc(C)c4ncnn4c3)c(C(C)C)c12.
What is the InChIKey of [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
The InChIKey is NMIYSEJZZQOZEB-VQTJNVASSA-N. The full InChI is InChI=1S/C27H33FN6OS/c1-14(2)21-22-16(4)24(17-5-7-33(8-6-17)27(35)20-10-19(28)11-29-20)36-26(22)32-23(21)18-9-15(3)25-30-13-31-34(25)12-18/h9,12-14,17,19-20,29,32H,5-8,10-11H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone?
[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone has a molecular weight of 508.67 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-[3-methyl-5-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166052303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).