N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C28H27Cl2F3N6O5 — CID 155518776

IUPACN-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC/C=C/C(=O)Nc1cccc(CN2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-5-22(35)30-17-7-3-6-16(12-17)14-34-11-10-18(15-34)31-26(37)24-21(13-29-33-24)32-25(36)23-19(27)8-4-9-20(23)28;3-2(4,5)1(6)7/h2-9,12-13,18H,10-11,14-15H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)/b5-2+;/t18-;/m0./s1
InChIKeyXDGUPYGVDWHXQP-XLLQASKESA-N
MW655.46 g/mol
LogP5.12
Rot. Bonds8

About N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155518776) has the molecular formula C28H27Cl2F3N6O5 and a molecular weight of 655.46 g/mol. Its IUPAC name is N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155518776
Molecular FormulaC28H27Cl2F3N6O5
Molecular Weight655.46 g/mol
Exact Mass654.14
IUPAC NameN-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESC/C=C/C(=O)Nc1cccc(CN2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-5-22(35)30-17-7-3-6-16(12-17)14-34-11-10-18(15-34)31-26(37)24-21(13-29-33-24)32-25(36)23-19(27)8-4-9-20(23)28;3-2(4,5)1(6)7/h2-9,12-13,18H,10-11,14-15H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)/b5-2+;/t18-;/m0./s1
InChIKeyXDGUPYGVDWHXQP-XLLQASKESA-N
XLogP5.12
TPSA156.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.46
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155518776) is N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is C/C=C/C(=O)Nc1cccc(CN2CC[C@H](NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XDGUPYGVDWHXQP-XLLQASKESA-N. The full InChI is InChI=1S/C26H26Cl2N6O3.C2HF3O2/c1-2-5-22(35)30-17-7-3-6-16(12-17)14-34-11-10-18(15-34)31-26(37)24-21(13-29-33-24)32-25(36)23-19(27)8-4-9-20(23)28;3-2(4,5)1(6)7/h2-9,12-13,18H,10-11,14-15H2,1H3,(H,29,33)(H,30,35)(H,31,37)(H,32,36);(H,6,7)/b5-2+;/t18-;/m0./s1.
What are the key properties of N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 655.46 g/mol, XLogP of 5.12, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]pyrrolidin-3-yl]-4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155518776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).