4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile

C31H31F2N5O2 — CID 135339702

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C31H31F2N5O2/c1-3-31(40,4-2)18-38-29-14-28(33)26(12-22(29)16-36-38)24-8-7-20(30(39)37-10-9-23(35)17-37)11-25(24)19-5-6-21(15-34)27(32)13-19/h5-8,11-14,16,23,40H,3-4,9-10,17-18,35H2,1-2H3/t23-/m0/s1
InChIKeyCXUIKAWIDNGILA-QHCPKHFHSA-N
MW543.62 g/mol
LogP5.24
Rot. Bonds7

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339702) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339702
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C31H31F2N5O2/c1-3-31(40,4-2)18-38-29-14-28(33)26(12-22(29)16-36-38)24-8-7-20(30(39)37-10-9-23(35)17-37)11-25(24)19-5-6-21(15-34)27(32)13-19/h5-8,11-14,16,23,40H,3-4,9-10,17-18,35H2,1-2H3/t23-/m0/s1
InChIKeyCXUIKAWIDNGILA-QHCPKHFHSA-N
XLogP5.24
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339702) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile is CCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is CXUIKAWIDNGILA-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-3-31(40,4-2)18-38-29-14-28(33)26(12-22(29)16-36-38)24-8-7-20(30(39)37-10-9-23(35)17-37)11-25(24)19-5-6-21(15-34)27(32)13-19/h5-8,11-14,16,23,40H,3-4,9-10,17-18,35H2,1-2H3/t23-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 543.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).