N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C30H24F4N4O4 — CID 53385013

IUPACN-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2Nc2cccnc2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23FN4O2.C2HF3O2/c1-35-27-11-8-18(13-24(27)29)23-15-20(9-10-26(23)32-21-5-4-12-30-17-21)33-28(34)14-19-16-31-25-7-3-2-6-22(19)25;3-2(4,5)1(6)7/h2-13,15-17,31-32H,14H2,1H3,(H,33,34);(H,6,7)
InChIKeyIQGVIHSODHJFQV-UHFFFAOYSA-N
MW580.54 g/mol
LogP6.94
Rot. Bonds7

About N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385013) has the molecular formula C30H24F4N4O4 and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385013
Molecular FormulaC30H24F4N4O4
Molecular Weight580.54 g/mol
Exact Mass580.17
IUPAC NameN-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2Nc2cccnc2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H23FN4O2.C2HF3O2/c1-35-27-11-8-18(13-24(27)29)23-15-20(9-10-26(23)32-21-5-4-12-30-17-21)33-28(34)14-19-16-31-25-7-3-2-6-22(19)25;3-2(4,5)1(6)7/h2-13,15-17,31-32H,14H2,1H3,(H,33,34);(H,6,7)
InChIKeyIQGVIHSODHJFQV-UHFFFAOYSA-N
XLogP6.94
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 53385013) is N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2Nc2cccnc2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IQGVIHSODHJFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2.C2HF3O2/c1-35-27-11-8-18(13-24(27)29)23-15-20(9-10-26(23)32-21-5-4-12-30-17-21)33-28(34)14-19-16-31-25-7-3-2-6-22(19)25;3-2(4,5)1(6)7/h2-13,15-17,31-32H,14H2,1H3,(H,33,34);(H,6,7).
What are the key properties of N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.54 g/mol, XLogP of 6.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).