N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide

C22H21F3N6O4 — CID 171557313

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C22H21F3N6O4/c23-22(24,25)16-9-26-10-17(31-16)30-14-11-35-15(19(33)18(14)32)8-29-21(34)13-6-27-20(28-7-13)12-4-2-1-3-5-12/h1-7,9-10,14-15,18-19,32-33H,8,11H2,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyFQZZEUPZJOYXTB-SFUIVIKGSA-N
MW490.44 g/mol
LogP1.28
Rot. Bonds6

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide (PubChem CID 171557313) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide
PubChem CID171557313
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C22H21F3N6O4/c23-22(24,25)16-9-26-10-17(31-16)30-14-11-35-15(19(33)18(14)32)8-29-21(34)13-6-27-20(28-7-13)12-4-2-1-3-5-12/h1-7,9-10,14-15,18-19,32-33H,8,11H2,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyFQZZEUPZJOYXTB-SFUIVIKGSA-N
XLogP1.28
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[[4-[4-(trifluoromethyl)imidazol-1-yl]phenyl]methyl]pyrimidine-5-carboxamide
CID 117851991
2-(3-fluorophenyl)-N-(4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 67006983
2-(3-fluorophenyl)-N-[(3S,4R)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 67006984
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 67006986
N-[1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 67007053
N-[(3S,4R)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 67007054
N-[(3R,4S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidin-3-yl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 67007057
4-[(4-hydroxycyclohexyl)amino]-2-methyl-N-[[4-[4-(trifluoromethyl)imidazol-1-yl]phenyl]methyl]pyrimidine-5-carboxamide
CID 117849609
N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122782
2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 142512695
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(trifluoromethyl)pyridin-3-yl]methyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 146501252
N-[(3S)-3-[[[5-[5-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylamino]-hydroxymethyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 163547872

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide (CID 171557313) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is FQZZEUPZJOYXTB-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c23-22(24,25)16-9-26-10-17(31-16)30-14-11-35-15(19(33)18(14)32)8-29-21(34)13-6-27-20(28-7-13)12-4-2-1-3-5-12/h1-7,9-10,14-15,18-19,32-33H,8,11H2,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1.
What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 490.44 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 171557313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).