N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C21H24F2N8O — CID 57384871

IUPACN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C21H24F2N8O/c22-12-8-15-17(29-30-18(15)24-10-12)20-25-11-16(23)19(28-20)26-13-4-3-5-14(9-13)27-21(32)31-6-1-2-7-31/h8,10-11,13-14H,1-7,9H2,(H,27,32)(H,24,29,30)(H,25,26,28)/t13-,14+/m0/s1
InChIKeyXHSIPFIBQJLNBW-UONOGXRCSA-N
MW442.47 g/mol
LogP3.22
Rot. Bonds4

About N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 57384871) has the molecular formula C21H24F2N8O and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID57384871
Molecular FormulaC21H24F2N8O
Molecular Weight442.47 g/mol
Exact Mass442.20
IUPAC NameN-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)C1)N1CCCC1
InChIInChI=1S/C21H24F2N8O/c22-12-8-15-17(29-30-18(15)24-10-12)20-25-11-16(23)19(28-20)26-13-4-3-5-14(9-13)27-21(32)31-6-1-2-7-31/h8,10-11,13-14H,1-7,9H2,(H,27,32)(H,24,29,30)(H,25,26,28)/t13-,14+/m0/s1
InChIKeyXHSIPFIBQJLNBW-UONOGXRCSA-N
XLogP3.22
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 57384871) is N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)ncc2F)C1)N1CCCC1.
What is the InChIKey of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is XHSIPFIBQJLNBW-UONOGXRCSA-N. The full InChI is InChI=1S/C21H24F2N8O/c22-12-8-15-17(29-30-18(15)24-10-12)20-25-11-16(23)19(28-20)26-13-4-3-5-14(9-13)27-21(32)31-6-1-2-7-31/h8,10-11,13-14H,1-7,9H2,(H,27,32)(H,24,29,30)(H,25,26,28)/t13-,14+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 57384871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).