[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C28H29F5N10O — CID 67419482

IUPAC[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(CN2CCC(F)(F)C2)nc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C28H29F5N10O/c29-27(30)4-8-40(15-27)12-18-9-22(39-26(38-18)28(31,32)33)25(44)41-6-2-19(3-7-41)42-13-20(14-42)43-11-17(10-37-43)23-21-1-5-34-24(21)36-16-35-23/h1,5,9-11,16,19-20H,2-4,6-8,12-15H2,(H,34,35,36)
InChIKeyCVOSPOPXHBBTBZ-UHFFFAOYSA-N
MW616.60 g/mol
LogP3.63
Rot. Bonds6

About [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 67419482) has the molecular formula C28H29F5N10O and a molecular weight of 616.60 g/mol. Its IUPAC name is [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID67419482
Molecular FormulaC28H29F5N10O
Molecular Weight616.60 g/mol
Exact Mass616.24
IUPAC Name[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(CN2CCC(F)(F)C2)nc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C28H29F5N10O/c29-27(30)4-8-40(15-27)12-18-9-22(39-26(38-18)28(31,32)33)25(44)41-6-2-19(3-7-41)42-13-20(14-42)43-11-17(10-37-43)23-21-1-5-34-24(21)36-16-35-23/h1,5,9-11,16,19-20H,2-4,6-8,12-15H2,(H,34,35,36)
InChIKeyCVOSPOPXHBBTBZ-UHFFFAOYSA-N
XLogP3.63
TPSA111.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 67419482) is [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1cc(CN2CCC(F)(F)C2)nc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is CVOSPOPXHBBTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5N10O/c29-27(30)4-8-40(15-27)12-18-9-22(39-26(38-18)28(31,32)33)25(44)41-6-2-19(3-7-41)42-13-20(14-42)43-11-17(10-37-43)23-21-1-5-34-24(21)36-16-35-23/h1,5,9-11,16,19-20H,2-4,6-8,12-15H2,(H,34,35,36).
What are the key properties of [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 616.60 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 67419482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).