2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide

C24H25F3N8O3 — CID 121409310

IUPAC2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESN#CC1(COc2nc(C(=O)N[C@H](CO)C(F)(F)F)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1
InChIInChI=1S/C24H25F3N8O3/c25-24(26,27)17(11-36)31-21(37)16-10-18(32-22(30-16)38-13-23(12-28)5-6-23)35-8-3-14(4-9-35)19-15-2-1-7-29-20(15)34-33-19/h1-2,7,10,14,17,36H,3-6,8-9,11,13H2,(H,31,37)(H,29,33,34)/t17-/m1/s1
InChIKeyIXMYSCSRZJEISR-QGZVFWFLSA-N
MW530.51 g/mol
LogP2.47
Rot. Bonds8

About 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 121409310) has the molecular formula C24H25F3N8O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
PubChem CID121409310
Molecular FormulaC24H25F3N8O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC Name2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESN#CC1(COc2nc(C(=O)N[C@H](CO)C(F)(F)F)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1
InChIInChI=1S/C24H25F3N8O3/c25-24(26,27)17(11-36)31-21(37)16-10-18(32-22(30-16)38-13-23(12-28)5-6-23)35-8-3-14(4-9-35)19-15-2-1-7-29-20(15)34-33-19/h1-2,7,10,14,17,36H,3-6,8-9,11,13H2,(H,31,37)(H,29,33,34)/t17-/m1/s1
InChIKeyIXMYSCSRZJEISR-QGZVFWFLSA-N
XLogP2.47
TPSA152.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide (CID 121409310) is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide is N#CC1(COc2nc(C(=O)N[C@H](CO)C(F)(F)F)cc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is IXMYSCSRZJEISR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25F3N8O3/c25-24(26,27)17(11-36)31-21(37)16-10-18(32-22(30-16)38-13-23(12-28)5-6-23)35-8-3-14(4-9-35)19-15-2-1-7-29-20(15)34-33-19/h1-2,7,10,14,17,36H,3-6,8-9,11,13H2,(H,31,37)(H,29,33,34)/t17-/m1/s1.
What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).