2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C31H32F5N9O — CID 67954636

IUPAC2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCC(F)(F)C4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H32F5N9O/c32-30(33)5-10-43(18-30)16-20-11-25(31(34,35)36)42-26(12-20)46-23-2-8-44(9-3-23)22-13-29(14-22,4-6-37)45-17-21(15-41-45)27-24-1-7-38-28(24)40-19-39-27/h1,7,11-12,15,17,19,22-23H,2-5,8-10,13-14,16,18H2,(H,38,39,40)
InChIKeyRWWOUQQGIWUJKA-UHFFFAOYSA-N
MW641.65 g/mol
LogP5.39
Rot. Bonds8

About 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 67954636) has the molecular formula C31H32F5N9O and a molecular weight of 641.65 g/mol. Its IUPAC name is 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID67954636
Molecular FormulaC31H32F5N9O
Molecular Weight641.65 g/mol
Exact Mass641.26
IUPAC Name2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCC(F)(F)C4)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C31H32F5N9O/c32-30(33)5-10-43(18-30)16-20-11-25(31(34,35)36)42-26(12-20)46-23-2-8-44(9-3-23)22-13-29(14-22,4-6-37)45-17-21(15-41-45)27-24-1-7-38-28(24)40-19-39-27/h1,7,11-12,15,17,19,22-23H,2-5,8-10,13-14,16,18H2,(H,38,39,40)
InChIKeyRWWOUQQGIWUJKA-UHFFFAOYSA-N
XLogP5.39
TPSA111.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 67954636) is 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Oc3cc(CN4CCC(F)(F)C4)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is RWWOUQQGIWUJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F5N9O/c32-30(33)5-10-43(18-30)16-20-11-25(31(34,35)36)42-26(12-20)46-23-2-8-44(9-3-23)22-13-29(14-22,4-6-37)45-17-21(15-41-45)27-24-1-7-38-28(24)40-19-39-27/h1,7,11-12,15,17,19,22-23H,2-5,8-10,13-14,16,18H2,(H,38,39,40).
What are the key properties of 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 641.65 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 67954636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).