4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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

C22H23F5N8O2 — CID 121409245

IUPAC4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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(OC[C@@H]2CC2(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F
InChIInChI=1S/C22H23F5N8O2/c1-11(22(25,26)27)29-18(36)17-30-19(32-20(31-17)37-10-13-9-21(13,23)24)35-7-4-12(5-8-35)15-14-3-2-6-28-16(14)34-33-15/h2-3,6,11-13H,4-5,7-10H2,1H3,(H,29,36)(H,28,33,34)/t11-,13-/m0/s1
InChIKeyYENRQNVWBYJNTF-AAEUAGOBSA-N
MW526.47 g/mol
LogP3.24
Rot. Bonds7

About 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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 121409245) has the molecular formula C22H23F5N8O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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 CID121409245
Molecular FormulaC22H23F5N8O2
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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(OC[C@@H]2CC2(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F
InChIInChI=1S/C22H23F5N8O2/c1-11(22(25,26)27)29-18(36)17-30-19(32-20(31-17)37-10-13-9-21(13,23)24)35-7-4-12(5-8-35)15-14-3-2-6-28-16(14)34-33-15/h2-3,6,11-13H,4-5,7-10H2,1H3,(H,29,36)(H,28,33,34)/t11-,13-/m0/s1
InChIKeyYENRQNVWBYJNTF-AAEUAGOBSA-N
XLogP3.24
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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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Related Compounds

(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
(2R)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583135
(2S)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583137
3-(6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 44621943
3-(3-fluoro-6-piperazin-1-yl-2-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 44622679
3-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45107770
3-[6-[(3R)-3-phenylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108044
3-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108081
3-[6-[(3R)-3-ethylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108117
3-[6-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 45108120
cyclopropylmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
CID 56645206

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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 121409245) is 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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(OC[C@@H]2CC2(F)F)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F.
What is the InChIKey of 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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 YENRQNVWBYJNTF-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H23F5N8O2/c1-11(22(25,26)27)29-18(36)17-30-19(32-20(31-17)37-10-13-9-21(13,23)24)35-7-4-12(5-8-35)15-14-3-2-6-28-16(14)34-33-15/h2-3,6,11-13H,4-5,7-10H2,1H3,(H,29,36)(H,28,33,34)/t11-,13-/m0/s1.
What are the key properties of 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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 526.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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 121409245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).