(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

C32H29FN6O — CID 69132282

IUPAC(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cnn(Cc4cccc(F)c4)c3)cc12
InChIInChI=1S/C32H29FN6O/c1-21-29-14-24(10-11-31(29)38-37-21)30-15-28(40-20-27(34)13-22-6-3-2-4-7-22)17-35-32(30)25-16-36-39(19-25)18-23-8-5-9-26(33)12-23/h2-12,14-17,19,27H,13,18,20,34H2,1H3,(H,37,38)/t27-/m0/s1
InChIKeyPRDGYUNHBGGCCW-MHZLTWQESA-N
MW532.62 g/mol
LogP5.93
Rot. Bonds9

About (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine

(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (PubChem CID 69132282) has the molecular formula C32H29FN6O and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
PubChem CID69132282
Molecular FormulaC32H29FN6O
Molecular Weight532.62 g/mol
Exact Mass532.24
IUPAC Name(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine
SMILESCc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cnn(Cc4cccc(F)c4)c3)cc12
InChIInChI=1S/C32H29FN6O/c1-21-29-14-24(10-11-31(29)38-37-21)30-15-28(40-20-27(34)13-22-6-3-2-4-7-22)17-35-32(30)25-16-36-39(19-25)18-23-8-5-9-26(33)12-23/h2-12,14-17,19,27H,13,18,20,34H2,1H3,(H,37,38)/t27-/m0/s1
InChIKeyPRDGYUNHBGGCCW-MHZLTWQESA-N
XLogP5.93
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine (CID 69132282) is (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3-c3cnn(Cc4cccc(F)c4)c3)cc12.
What is the InChIKey of (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
The InChIKey is PRDGYUNHBGGCCW-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29FN6O/c1-21-29-14-24(10-11-31(29)38-37-21)30-15-28(40-20-27(34)13-22-6-3-2-4-7-22)17-35-32(30)25-16-36-39(19-25)18-23-8-5-9-26(33)12-23/h2-12,14-17,19,27H,13,18,20,34H2,1H3,(H,37,38)/t27-/m0/s1.
What are the key properties of (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine?
(2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine has a molecular weight of 532.62 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine is sourced from PubChem (CID 69132282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).