(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H26BrF6N5O6 — CID 175784752

IUPAC(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1cc2c(Br)cncc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24BrN5O2.2C2HF3O2/c1-13(21(29)26-10-16-8-17-18(23)11-24-12-20(17)28-16)27-22(30)19-7-15(9-25-19)14-5-3-2-4-6-14;2*3-2(4,5)1(6)7/h2-6,8,11-13,15,19,25,28H,7,9-10H2,1H3,(H,26,29)(H,27,30);2*(H,6,7)/t13-,15-,19+;;/m0../s1
InChIKeyYJWQPSPRJJJSEC-YURRFWPWSA-N
MW698.41 g/mol
LogP3.86
Rot. Bonds6

About (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175784752) has the molecular formula C26H26BrF6N5O6 and a molecular weight of 698.41 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175784752
Molecular FormulaC26H26BrF6N5O6
Molecular Weight698.41 g/mol
Exact Mass697.10
IUPAC Name(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1cc2c(Br)cncc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24BrN5O2.2C2HF3O2/c1-13(21(29)26-10-16-8-17-18(23)11-24-12-20(17)28-16)27-22(30)19-7-15(9-25-19)14-5-3-2-4-6-14;2*3-2(4,5)1(6)7/h2-6,8,11-13,15,19,25,28H,7,9-10H2,1H3,(H,26,29)(H,27,30);2*(H,6,7)/t13-,15-,19+;;/m0../s1
InChIKeyYJWQPSPRJJJSEC-YURRFWPWSA-N
XLogP3.86
TPSA173.51 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.41
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

tert-butyl (2R,4R)-2-[[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 153286696
(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175888455
(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888221
2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175784953
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888564
cis-(1R,3S)-N-[(2S)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 158065505
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 172867851
(4S)-N-[(2S)-1-[2-(2,6-difluoro-4-methylphenyl)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 58715225
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
tert-butyl (2R,4R)-2-[[(2S)-1-[(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 156750640
N-(1-amino-2-hydroxy-4-methyl-1-oxopentan-3-yl)-4-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 153446164
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175784752) is (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is C[C@H](NC(=O)[C@H]1C[C@H](c2ccccc2)CN1)C(=O)NCc1cc2c(Br)cncc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YJWQPSPRJJJSEC-YURRFWPWSA-N. The full InChI is InChI=1S/C22H24BrN5O2.2C2HF3O2/c1-13(21(29)26-10-16-8-17-18(23)11-24-12-20(17)28-16)27-22(30)19-7-15(9-25-19)14-5-3-2-4-6-14;2*3-2(4,5)1(6)7/h2-6,8,11-13,15,19,25,28H,7,9-10H2,1H3,(H,26,29)(H,27,30);2*(H,6,7)/t13-,15-,19+;;/m0../s1.
What are the key properties of (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 698.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-[(4-bromo-1H-pyrrolo[2,3-c]pyridin-2-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175784752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).