2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C25H23F3N8OS — CID 58431291

IUPAC2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)cs3)CC2)C1
InChIInChI=1S/C25H23F3N8OS/c26-25(27,28)19-12-38-22(33-19)23(37)34-8-3-17(4-9-34)35-13-24(14-35,5-6-29)36-10-2-16(11-36)20-18-1-7-30-21(18)32-15-31-20/h1-2,7,10-12,15,17H,3-5,8-9,13-14H2,(H,30,31,32)
InChIKeyLLALUBWLLLOTGO-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.13
Rot. Bonds5

About 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431291) has the molecular formula C25H23F3N8OS and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID58431291
Molecular FormulaC25H23F3N8OS
Molecular Weight540.58 g/mol
Exact Mass540.17
IUPAC Name2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)cs3)CC2)C1
InChIInChI=1S/C25H23F3N8OS/c26-25(27,28)19-12-38-22(33-19)23(37)34-8-3-17(4-9-34)35-13-24(14-35,5-6-29)36-10-2-16(11-36)20-18-1-7-30-21(18)32-15-31-20/h1-2,7,10-12,15,17H,3-5,8-9,13-14H2,(H,30,31,32)
InChIKeyLLALUBWLLLOTGO-UHFFFAOYSA-N
XLogP4.13
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 58431291) is 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)cs3)CC2)C1.
What is the InChIKey of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is LLALUBWLLLOTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8OS/c26-25(27,28)19-12-38-22(33-19)23(37)34-8-3-17(4-9-34)35-13-24(14-35,5-6-29)36-10-2-16(11-36)20-18-1-7-30-21(18)32-15-31-20/h1-2,7,10-12,15,17H,3-5,8-9,13-14H2,(H,30,31,32).
What are the key properties of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 540.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[4-(trifluoromethyl)-1,3-thiazole-2-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).