cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C23H23F2N9O2 — CID 121408983

IUPACcis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)N2CC(F)(F)C2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C23H23F2N9O2/c24-23(25)11-34(12-23)20(35)19-28-21(30-22(29-19)36-10-15-8-14(15)9-26)33-6-3-13(4-7-33)17-16-2-1-5-27-18(16)32-31-17/h1-2,5,13-15H,3-4,6-8,10-12H2,(H,27,31,32)/t14-,15+/m0/s1
InChIKeyLEBMWPYWFGPBIX-LSDHHAIUSA-N
MW495.49 g/mol
LogP2.16
Rot. Bonds6

About cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 121408983) has the molecular formula C23H23F2N9O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID121408983
Molecular FormulaC23H23F2N9O2
Molecular Weight495.49 g/mol
Exact Mass495.19
IUPAC Namecis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)N2CC(F)(F)C2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C23H23F2N9O2/c24-23(25)11-34(12-23)20(35)19-28-21(30-22(29-19)36-10-15-8-14(15)9-26)33-6-3-13(4-7-33)17-16-2-1-5-27-18(16)32-31-17/h1-2,5,13-15H,3-4,6-8,10-12H2,(H,27,31,32)/t14-,15+/m0/s1
InChIKeyLEBMWPYWFGPBIX-LSDHHAIUSA-N
XLogP2.16
TPSA136.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 121408983) is cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)N2CC(F)(F)C2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is LEBMWPYWFGPBIX-LSDHHAIUSA-N. The full InChI is InChI=1S/C23H23F2N9O2/c24-23(25)11-34(12-23)20(35)19-28-21(30-22(29-19)36-10-15-8-14(15)9-26)33-6-3-13(4-7-33)17-16-2-1-5-27-18(16)32-31-17/h1-2,5,13-15H,3-4,6-8,10-12H2,(H,27,31,32)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 495.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-(3,3-difluoroazetidine-1-carbonyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121408983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).