N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide

C18H14F3N7O2 — CID 59767816

IUPACN-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cc(-c2ncnc3n[nH]nc23)c[nH]1
InChIInChI=1S/C18H14F3N7O2/c19-18(20,21)11-3-1-2-9(4-11)13(7-29)25-17(30)12-5-10(6-22-12)14-15-16(24-8-23-14)27-28-26-15/h1-6,8,13,22,29H,7H2,(H,25,30)(H,23,24,26,27,28)/t13-/m1/s1
InChIKeySHVVPNOHLCRWAY-CYBMUJFWSA-N
MW417.35 g/mol
LogP2.23
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide

N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide (PubChem CID 59767816) has the molecular formula C18H14F3N7O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide
PubChem CID59767816
Molecular FormulaC18H14F3N7O2
Molecular Weight417.35 g/mol
Exact Mass417.12
IUPAC NameN-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cc(-c2ncnc3n[nH]nc23)c[nH]1
InChIInChI=1S/C18H14F3N7O2/c19-18(20,21)11-3-1-2-9(4-11)13(7-29)25-17(30)12-5-10(6-22-12)14-15-16(24-8-23-14)27-28-26-15/h1-6,8,13,22,29H,7H2,(H,25,30)(H,23,24,26,27,28)/t13-/m1/s1
InChIKeySHVVPNOHLCRWAY-CYBMUJFWSA-N
XLogP2.23
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide (CID 59767816) is N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide is O=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cc(-c2ncnc3n[nH]nc23)c[nH]1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is SHVVPNOHLCRWAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H14F3N7O2/c19-18(20,21)11-3-1-2-9(4-11)13(7-29)25-17(30)12-5-10(6-22-12)14-15-16(24-8-23-14)27-28-26-15/h1-6,8,13,22,29H,7H2,(H,25,30)(H,23,24,26,27,28)/t13-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?
N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 417.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59767816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).