4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

C22H25F3N8O2 — CID 121409624

IUPAC4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(OCC2CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F
InChIInChI=1S/C22H25F3N8O2/c1-12(22(23,24)25)27-19(34)18-28-20(30-21(29-18)35-11-13-4-5-13)33-9-6-14(7-10-33)16-15-3-2-8-26-17(15)32-31-16/h2-3,8,12-14H,4-7,9-11H2,1H3,(H,27,34)(H,26,31,32)/t12-/m0/s1
InChIKeyYLJCVWCRNSGHGI-LBPRGKRZSA-N
MW490.49 g/mol
LogP3.00
Rot. Bonds7

About 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409624) has the molecular formula C22H25F3N8O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409624
Molecular FormulaC22H25F3N8O2
Molecular Weight490.49 g/mol
Exact Mass490.21
IUPAC Name4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(OCC2CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F
InChIInChI=1S/C22H25F3N8O2/c1-12(22(23,24)25)27-19(34)18-28-20(30-21(29-18)35-11-13-4-5-13)33-9-6-14(7-10-33)16-15-3-2-8-26-17(15)32-31-16/h2-3,8,12-14H,4-7,9-11H2,1H3,(H,27,34)(H,26,31,32)/t12-/m0/s1
InChIKeyYLJCVWCRNSGHGI-LBPRGKRZSA-N
XLogP3.00
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121409624) is 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is C[C@H](NC(=O)c1nc(OCC2CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is YLJCVWCRNSGHGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25F3N8O2/c1-12(22(23,24)25)27-19(34)18-28-20(30-21(29-18)35-11-13-4-5-13)33-9-6-14(7-10-33)16-15-3-2-8-26-17(15)32-31-16/h2-3,8,12-14H,4-7,9-11H2,1H3,(H,27,34)(H,26,31,32)/t12-/m0/s1.
What are the key properties of 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).