4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide

C21H22F3N7O3 — CID 10390277

IUPAC4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N(c1ncnc(-c2c[nH]c(C(=O)N[C@@H](CO)c3cccc(C(F)(F)F)c3)c2)n1)N(C)C
InChIInChI=1S/C21H22F3N7O3/c1-12(33)31(30(2)3)20-27-11-26-18(29-20)14-8-16(25-9-14)19(34)28-17(10-32)13-5-4-6-15(7-13)21(22,23)24/h4-9,11,17,25,32H,10H2,1-3H3,(H,28,34)/t17-/m0/s1
InChIKeyZGSTVKGXEKFHFQ-KRWDZBQOSA-N
MW477.45 g/mol
LogP2.18
Rot. Bonds7

About 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide

4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 10390277) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
PubChem CID10390277
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N(c1ncnc(-c2c[nH]c(C(=O)N[C@@H](CO)c3cccc(C(F)(F)F)c3)c2)n1)N(C)C
InChIInChI=1S/C21H22F3N7O3/c1-12(33)31(30(2)3)20-27-11-26-18(29-20)14-8-16(25-9-14)19(34)28-17(10-32)13-5-4-6-15(7-13)21(22,23)24/h4-9,11,17,25,32H,10H2,1-3H3,(H,28,34)/t17-/m0/s1
InChIKeyZGSTVKGXEKFHFQ-KRWDZBQOSA-N
XLogP2.18
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide
CID 159006341
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 59767822
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
N-[(R)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 124888347
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
4-[2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899244
4-(2-amino-5-ethylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899241
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899239

Frequently Asked Questions

What is the IUPAC name of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide (CID 10390277) is 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide is CC(=O)N(c1ncnc(-c2c[nH]c(C(=O)N[C@@H](CO)c3cccc(C(F)(F)F)c3)c2)n1)N(C)C.
What is the InChIKey of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZGSTVKGXEKFHFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-12(33)31(30(2)3)20-27-11-26-18(29-20)14-8-16(25-9-14)19(34)28-17(10-32)13-5-4-6-15(7-13)21(22,23)24/h4-9,11,17,25,32H,10H2,1-3H3,(H,28,34)/t17-/m0/s1.
What are the key properties of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide?
4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1R)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10390277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).