N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide

C25H27F3N8O3 — CID 90683770

IUPACN-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESCC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4nc(N)ncc34)c2)c1C(F)(F)F
InChIInChI=1S/C25H27F3N8O3/c1-13(2)36-21(25(26,27)28)15(8-32-36)6-19(38)33-16-5-14(7-30-9-16)20(39)18-11-35(24(3,4)12-37)22-17(18)10-31-23(29)34-22/h5,7-11,13,37H,6,12H2,1-4H3,(H,33,38)(H2,29,31,34)
InChIKeyCBOPRPOCBVNYBU-UHFFFAOYSA-N
MW544.54 g/mol
LogP3.34
Rot. Bonds8

About N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide

N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide (PubChem CID 90683770) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide
PubChem CID90683770
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC NameN-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide
SMILESCC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4nc(N)ncc34)c2)c1C(F)(F)F
InChIInChI=1S/C25H27F3N8O3/c1-13(2)36-21(25(26,27)28)15(8-32-36)6-19(38)33-16-5-14(7-30-9-16)20(39)18-11-35(24(3,4)12-37)22-17(18)10-31-23(29)34-22/h5,7-11,13,37H,6,12H2,1-4H3,(H,33,38)(H2,29,31,34)
InChIKeyCBOPRPOCBVNYBU-UHFFFAOYSA-N
XLogP3.34
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide (CID 90683770) is N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide is CC(C)n1ncc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)(C)CO)c4nc(N)ncc34)c2)c1C(F)(F)F.
What is the InChIKey of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
The InChIKey is CBOPRPOCBVNYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-13(2)36-21(25(26,27)28)15(8-32-36)6-19(38)33-16-5-14(7-30-9-16)20(39)18-11-35(24(3,4)12-37)22-17(18)10-31-23(29)34-22/h5,7-11,13,37H,6,12H2,1-4H3,(H,33,38)(H2,29,31,34).
What are the key properties of N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide?
N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide has a molecular weight of 544.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 90683770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).