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

C29H21F3N4O2 — CID 90675376

IUPAC4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C29H21F3N4O2/c30-23-8-6-18(14-25(23)32)17-5-7-22(24(31)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)15-19-16-34-26-4-2-1-3-21(19)26/h1-14,16,27,34H,15H2,(H,36,37)(H,33,35,38)/t27-/m1/s1
InChIKeyWLDDQYVEHGQSBJ-HHHXNRCGSA-N
MW514.51 g/mol
LogP5.63
Rot. Bonds7

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

4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 90675376) has the molecular formula C29H21F3N4O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID90675376
Molecular FormulaC29H21F3N4O2
Molecular Weight514.51 g/mol
Exact Mass514.16
IUPAC Name4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C29H21F3N4O2/c30-23-8-6-18(14-25(23)32)17-5-7-22(24(31)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)15-19-16-34-26-4-2-1-3-21(19)26/h1-14,16,27,34H,15H2,(H,36,37)(H,33,35,38)/t27-/m1/s1
InChIKeyWLDDQYVEHGQSBJ-HHHXNRCGSA-N
XLogP5.63
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 90675376) is 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is WLDDQYVEHGQSBJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H21F3N4O2/c30-23-8-6-18(14-25(23)32)17-5-7-22(24(31)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)15-19-16-34-26-4-2-1-3-21(19)26/h1-14,16,27,34H,15H2,(H,36,37)(H,33,35,38)/t27-/m1/s1.
What are the key properties of 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 90675376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).