2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide

C34H30F4N6O2 — CID 90675378

IUPAC2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C34H30F4N6O2/c35-29-20-26(44-16-14-43(15-17-44)25-5-3-4-23(19-25)34(36,37)38)8-9-28(29)32(45)42-31(33(46)41-24-10-12-39-13-11-24)18-22-21-40-30-7-2-1-6-27(22)30/h1-13,19-21,31,40H,14-18H2,(H,42,45)(H,39,41,46)/t31-/m1/s1
InChIKeyOOZYTONLGPPKPM-WJOKGBTCSA-N
MW630.65 g/mol
LogP6.03
Rot. Bonds8

About 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide

2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide (PubChem CID 90675378) has the molecular formula C34H30F4N6O2 and a molecular weight of 630.65 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
PubChem CID90675378
Molecular FormulaC34H30F4N6O2
Molecular Weight630.65 g/mol
Exact Mass630.24
IUPAC Name2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C34H30F4N6O2/c35-29-20-26(44-16-14-43(15-17-44)25-5-3-4-23(19-25)34(36,37)38)8-9-28(29)32(45)42-31(33(46)41-24-10-12-39-13-11-24)18-22-21-40-30-7-2-1-6-27(22)30/h1-13,19-21,31,40H,14-18H2,(H,42,45)(H,39,41,46)/t31-/m1/s1
InChIKeyOOZYTONLGPPKPM-WJOKGBTCSA-N
XLogP6.03
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide (CID 90675378) is 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
The InChIKey is OOZYTONLGPPKPM-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H30F4N6O2/c35-29-20-26(44-16-14-43(15-17-44)25-5-3-4-23(19-25)34(36,37)38)8-9-28(29)32(45)42-31(33(46)41-24-10-12-39-13-11-24)18-22-21-40-30-7-2-1-6-27(22)30/h1-13,19-21,31,40H,14-18H2,(H,42,45)(H,39,41,46)/t31-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide?
2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide has a molecular weight of 630.65 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 90675378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).