1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

C28H22F5N9O4 — CID 126643310

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCc1cc2ncc(-c3cc4c(C(N)=O)nn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5cccc(OC(F)(F)F)c5F)c4cn3)cn2n1
InChIInChI=1S/C28H22F5N9O4/c1-13-5-22-36-8-14(10-42(22)38-13)18-7-16-20(9-35-18)41(39-25(16)26(34)44)12-23(43)40-11-15(29)6-19(40)27(45)37-17-3-2-4-21(24(17)30)46-28(31,32)33/h2-5,7-10,15,19H,6,11-12H2,1H3,(H2,34,44)(H,37,45)/t15-,19+/m1/s1
InChIKeyDAKTYDZWJVRZFS-BEFAXECRSA-N
MW643.53 g/mol
LogP3.16
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 126643310) has the molecular formula C28H22F5N9O4 and a molecular weight of 643.53 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID126643310
Molecular FormulaC28H22F5N9O4
Molecular Weight643.53 g/mol
Exact Mass643.17
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCc1cc2ncc(-c3cc4c(C(N)=O)nn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5cccc(OC(F)(F)F)c5F)c4cn3)cn2n1
InChIInChI=1S/C28H22F5N9O4/c1-13-5-22-36-8-14(10-42(22)38-13)18-7-16-20(9-35-18)41(39-25(16)26(34)44)12-23(43)40-11-15(29)6-19(40)27(45)37-17-3-2-4-21(24(17)30)46-28(31,32)33/h2-5,7-10,15,19H,6,11-12H2,1H3,(H2,34,44)(H,37,45)/t15-,19+/m1/s1
InChIKeyDAKTYDZWJVRZFS-BEFAXECRSA-N
XLogP3.16
TPSA162.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 126643310) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is Cc1cc2ncc(-c3cc4c(C(N)=O)nn(CC(=O)N5C[C@H](F)C[C@H]5C(=O)Nc5cccc(OC(F)(F)F)c5F)c4cn3)cn2n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is DAKTYDZWJVRZFS-BEFAXECRSA-N. The full InChI is InChI=1S/C28H22F5N9O4/c1-13-5-22-36-8-14(10-42(22)38-13)18-7-16-20(9-35-18)41(39-25(16)26(34)44)12-23(43)40-11-15(29)6-19(40)27(45)37-17-3-2-4-21(24(17)30)46-28(31,32)33/h2-5,7-10,15,19H,6,11-12H2,1H3,(H2,34,44)(H,37,45)/t15-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 643.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 126643310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).