(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine

C21H18F3N5O — CID 45481740

IUPAC(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(F)c4F)c3)cc12
InChIInChI=1S/C21H18F3N5O/c1-11-16-6-18(27-9-19(16)29-28-11)13-5-15(8-26-7-13)30-10-14(25)4-12-2-3-17(22)21(24)20(12)23/h2-3,5-9,14H,4,10,25H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyCPCXSCJROAJTRO-AWEZNQCLSA-N
MW413.40 g/mol
LogP3.69
Rot. Bonds6

About (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine

(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine (PubChem CID 45481740) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine
PubChem CID45481740
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine
SMILESCc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(F)c4F)c3)cc12
InChIInChI=1S/C21H18F3N5O/c1-11-16-6-18(27-9-19(16)29-28-11)13-5-15(8-26-7-13)30-10-14(25)4-12-2-3-17(22)21(24)20(12)23/h2-3,5-9,14H,4,10,25H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyCPCXSCJROAJTRO-AWEZNQCLSA-N
XLogP3.69
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine?
The IUPAC name of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine (CID 45481740) is (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine?
The canonical SMILES for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine is Cc1[nH]nc2cnc(-c3cncc(OC[C@@H](N)Cc4ccc(F)c(F)c4F)c3)cc12.
What is the InChIKey of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine?
The InChIKey is CPCXSCJROAJTRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-11-16-6-18(27-9-19(16)29-28-11)13-5-15(8-26-7-13)30-10-14(25)4-12-2-3-17(22)21(24)20(12)23/h2-3,5-9,14H,4,10,25H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine?
(2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine has a molecular weight of 413.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-methyl-2H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]oxy]-3-(2,3,4-trifluorophenyl)propan-2-amine is sourced from PubChem (CID 45481740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).