(2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide

C26H32F3N7O — CID 171503710

IUPAC(2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/[C@@H](c1cccc(-c2n[nH]c3c([C@H](C)NC[C@H](C)O)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C26H32F3N7O/c1-14(37)12-32-15(2)22-24-19(11-20(33-22)26(27,28)29)23(34-35-24)18-9-5-8-17(10-18)21(16-6-4-7-16)25(31)36(3)13-30/h5,8-11,13-16,21,30-32,37H,4,6-7,12H2,1-3H3,(H,34,35)/b30-13+,31-25-/t14-,15-,21+/m0/s1
InChIKeyBPYMCVLIYYCWPR-WAEITUALSA-N
MW515.58 g/mol
LogP5.07
Rot. Bonds9

About (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide

(2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 171503710) has the molecular formula C26H32F3N7O and a molecular weight of 515.58 g/mol. Its IUPAC name is (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name(2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID171503710
Molecular FormulaC26H32F3N7O
Molecular Weight515.58 g/mol
Exact Mass515.26
IUPAC Name(2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/[C@@H](c1cccc(-c2n[nH]c3c([C@H](C)NC[C@H](C)O)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H]
InChIInChI=1S/C26H32F3N7O/c1-14(37)12-32-15(2)22-24-19(11-20(33-22)26(27,28)29)23(34-35-24)18-9-5-8-17(10-18)21(16-6-4-7-16)25(31)36(3)13-30/h5,8-11,13-16,21,30-32,37H,4,6-7,12H2,1-3H3,(H,34,35)/b30-13+,31-25-/t14-,15-,21+/m0/s1
InChIKeyBPYMCVLIYYCWPR-WAEITUALSA-N
XLogP5.07
TPSA124.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide (CID 171503710) is (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/[C@@H](c1cccc(-c2n[nH]c3c([C@H](C)NC[C@H](C)O)nc(C(F)(F)F)cc23)c1)C1CCC1)N(C)/C=N/[H].
What is the InChIKey of (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is BPYMCVLIYYCWPR-WAEITUALSA-N. The full InChI is InChI=1S/C26H32F3N7O/c1-14(37)12-32-15(2)22-24-19(11-20(33-22)26(27,28)29)23(34-35-24)18-9-5-8-17(10-18)21(16-6-4-7-16)25(31)36(3)13-30/h5,8-11,13-16,21,30-32,37H,4,6-7,12H2,1-3H3,(H,34,35)/b30-13+,31-25-/t14-,15-,21+/m0/s1.
What are the key properties of (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide?
(2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 515.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclobutyl-2-[3-[7-[(1S)-1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 171503710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).