1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid

C25H23F5N6O4 — CID 12003709

IUPAC1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F2N6O2.C2HF3O2/c24-14-7-15(25)9-17(8-14)30-23(33)29-16-3-4-21-19(10-16)13(12-28-21)6-20(27)22(32)31-5-1-2-18(31)11-26;3-2(4,5)1(6)7/h3-4,7-10,12,18,20,28H,1-2,5-6,27H2,(H2,29,30,33);(H,6,7)/t18-,20-;/m0./s1
InChIKeyCIKDCJWLEQLMGZ-MKSBGGEFSA-N
MW566.49 g/mol
LogP4.11
Rot. Bonds5

About 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 12003709) has the molecular formula C25H23F5N6O4 and a molecular weight of 566.49 g/mol. Its IUPAC name is 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID12003709
Molecular FormulaC25H23F5N6O4
Molecular Weight566.49 g/mol
Exact Mass566.17
IUPAC Name1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F2N6O2.C2HF3O2/c24-14-7-15(25)9-17(8-14)30-23(33)29-16-3-4-21-19(10-16)13(12-28-21)6-20(27)22(32)31-5-1-2-18(31)11-26;3-2(4,5)1(6)7/h3-4,7-10,12,18,20,28H,1-2,5-6,27H2,(H2,29,30,33);(H,6,7)/t18-,20-;/m0./s1
InChIKeyCIKDCJWLEQLMGZ-MKSBGGEFSA-N
XLogP4.11
TPSA164.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid (CID 12003709) is 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is CIKDCJWLEQLMGZ-MKSBGGEFSA-N. The full InChI is InChI=1S/C23H22F2N6O2.C2HF3O2/c24-14-7-15(25)9-17(8-14)30-23(33)29-16-3-4-21-19(10-16)13(12-28-21)6-20(27)22(32)31-5-1-2-18(31)11-26;3-2(4,5)1(6)7/h3-4,7-10,12,18,20,28H,1-2,5-6,27H2,(H2,29,30,33);(H,6,7)/t18-,20-;/m0./s1.
What are the key properties of 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 566.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 12003709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).