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

C26H29F3N6O4 — CID 177015353

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide
SMILESCC(C)Cc1ccc(-c2ncc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cn2)cc1
InChIInChI=1S/C26H29F3N6O4/c1-14(2)7-15-3-5-16(6-4-15)24-31-8-17(9-32-24)25(38)33-10-19-23(37)22(36)18(13-39-19)34-21-12-30-11-20(35-21)26(27,28)29/h3-6,8-9,11-12,14,18-19,22-23,36-37H,7,10,13H2,1-2H3,(H,33,38)(H,34,35)/t18-,19+,22+,23-/m0/s1
InChIKeyHVSPWSVMUXUBQL-CSGUBPAMSA-N
MW546.55 g/mol
LogP2.48
Rot. Bonds8

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

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 177015353) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 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-[4-(2-methylpropyl)phenyl]pyrimidine-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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide
PubChem CID177015353
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide
SMILESCC(C)Cc1ccc(-c2ncc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cn2)cc1
InChIInChI=1S/C26H29F3N6O4/c1-14(2)7-15-3-5-16(6-4-15)24-31-8-17(9-32-24)25(38)33-10-19-23(37)22(36)18(13-39-19)34-21-12-30-11-20(35-21)26(27,28)29/h3-6,8-9,11-12,14,18-19,22-23,36-37H,7,10,13H2,1-2H3,(H,33,38)(H,34,35)/t18-,19+,22+,23-/m0/s1
InChIKeyHVSPWSVMUXUBQL-CSGUBPAMSA-N
XLogP2.48
TPSA142.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 52.48
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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-pyridin-3-yl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
CID 118439783
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
CID 118439807
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
3-[[4-[5-amino-6-(2,3-dihydroxypropylamino)pyrazin-2-yl]phenyl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-methylpyrazine-2-carboxamide
CID 155472759
N-[[(2R,3R,4R,5R)-6-[3-(cyclopentylmethyl)cyclopentyl]-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221339
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 167221955
N-[4-(2-fluorophenyl)-2-morpholin-3-yl-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 168168545
N-[2-(2-tert-butylmorpholin-3-yl)-4-(2-fluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 169706153
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 171399935
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(4-methylphenyl)pyridine-3-carboxamide
CID 171400081
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-[4-(methylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 171400142

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-[4-(2-methylpropyl)phenyl]pyrimidine-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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide (CID 177015353) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[4-(2-methylpropyl)phenyl]pyrimidine-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-[4-(2-methylpropyl)phenyl]pyrimidine-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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide is CC(C)Cc1ccc(-c2ncc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cn2)cc1.
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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is HVSPWSVMUXUBQL-CSGUBPAMSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-14(2)7-15-3-5-16(6-4-15)24-31-8-17(9-32-24)25(38)33-10-19-23(37)22(36)18(13-39-19)34-21-12-30-11-20(35-21)26(27,28)29/h3-6,8-9,11-12,14,18-19,22-23,36-37H,7,10,13H2,1-2H3,(H,33,38)(H,34,35)/t18-,19+,22+,23-/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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 2.48, 8 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-[4-(2-methylpropyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).