2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine

C28H37N7O2S — CID 158051482

IUPAC2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine
SMILESCc1c(-c2[nH]c3ccc(N[C@H]4C[C@@H](C)N(C5CCS(=O)(=O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H37N7O2S/c1-16(2)25-26(22-14-35-28(29-15-30-35)19(5)18(22)4)32-23-6-7-24(33-27(23)25)31-20-12-17(3)34(13-20)21-8-10-38(36,37)11-9-21/h6-7,14-17,20-21,32H,8-13H2,1-5H3,(H,31,33)/t17-,20+/m1/s1
InChIKeyFJNQIEVMFMPDAY-XLIONFOSSA-N
MW535.72 g/mol
LogP4.46
Rot. Bonds5

About 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine

2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine (PubChem CID 158051482) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine.

Molecular Properties

Compound Name2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine
PubChem CID158051482
Molecular FormulaC28H37N7O2S
Molecular Weight535.72 g/mol
Exact Mass535.27
IUPAC Name2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine
SMILESCc1c(-c2[nH]c3ccc(N[C@H]4C[C@@H](C)N(C5CCS(=O)(=O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H37N7O2S/c1-16(2)25-26(22-14-35-28(29-15-30-35)19(5)18(22)4)32-23-6-7-24(33-27(23)25)31-20-12-17(3)34(13-20)21-8-10-38(36,37)11-9-21/h6-7,14-17,20-21,32H,8-13H2,1-5H3,(H,31,33)/t17-,20+/m1/s1
InChIKeyFJNQIEVMFMPDAY-XLIONFOSSA-N
XLogP4.46
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.72
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine?
The IUPAC name of 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine (CID 158051482) is 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine.
What is the SMILES notation for 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine?
The canonical SMILES for 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine is Cc1c(-c2[nH]c3ccc(N[C@H]4C[C@@H](C)N(C5CCS(=O)(=O)CC5)C4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine?
The InChIKey is FJNQIEVMFMPDAY-XLIONFOSSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-16(2)25-26(22-14-35-28(29-15-30-35)19(5)18(22)4)32-23-6-7-24(33-27(23)25)31-20-12-17(3)34(13-20)21-8-10-38(36,37)11-9-21/h6-7,14-17,20-21,32H,8-13H2,1-5H3,(H,31,33)/t17-,20+/m1/s1.
What are the key properties of 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine?
2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine has a molecular weight of 535.72 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(3S,5R)-1-(1,1-dioxothian-4-yl)-5-methylpyrrolidin-3-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-amine is sourced from PubChem (CID 158051482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).