N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide

C24H22F3N5O5 — CID 176953128

IUPACN-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C24H22F3N5O5/c25-24(26,27)15-7-4-8-16(31-15)32-17-18(33)19(34)23(12-36-22(17)37-23)11-30-21(35)14-9-28-20(29-10-14)13-5-2-1-3-6-13/h1-10,17-19,22,33-34H,11-12H2,(H,30,35)(H,31,32)/t17-,18-,19-,22+,23+/m1/s1
InChIKeyIWZCGAPERZMAHE-IFRJPGMASA-N
MW517.46 g/mol
LogP1.62
Rot. Bonds6

About N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide

N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide (PubChem CID 176953128) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide
PubChem CID176953128
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC NameN-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide
SMILESO=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1cnc(-c2ccccc2)nc1
InChIInChI=1S/C24H22F3N5O5/c25-24(26,27)15-7-4-8-16(31-15)32-17-18(33)19(34)23(12-36-22(17)37-23)11-30-21(35)14-9-28-20(29-10-14)13-5-2-1-3-6-13/h1-10,17-19,22,33-34H,11-12H2,(H,30,35)(H,31,32)/t17-,18-,19-,22+,23+/m1/s1
InChIKeyIWZCGAPERZMAHE-IFRJPGMASA-N
XLogP1.62
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-phenylpyrimidine-5-carboxamide
CID 171556829
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
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-5-[4-(2-methylpropyl)phenyl]pyridine-2-carboxamide
CID 176953285
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]quinoline-3-carboxamide
CID 176953327
(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953480
(1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953488
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-6-phenylpyridine-3-carboxamide
CID 176953605
N-[(3,4-dihydroxyoxan-2-yl)methyl]-2-phenylpyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 177015340
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
N-[(3R,3aR,6R,6aR)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl]-4-methyl-2-(3-pyridinyl)-5-pyrimidinecarboxamide
CID 146046118
1,4:3,6-dianhydro-2-deoxy-2-({[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}amino)-D-glucitol
CID 156586766

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide (CID 176953128) is N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide is O=C(NC[C@@]12CO[C@@H](O1)[C@H](Nc1cccc(C(F)(F)F)n1)[C@@H](O)[C@H]2O)c1cnc(-c2ccccc2)nc1.
What is the InChIKey of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
The InChIKey is IWZCGAPERZMAHE-IFRJPGMASA-N. The full InChI is InChI=1S/C24H22F3N5O5/c25-24(26,27)15-7-4-8-16(31-15)32-17-18(33)19(34)23(12-36-22(17)37-23)11-30-21(35)14-9-28-20(29-10-14)13-5-2-1-3-6-13/h1-10,17-19,22,33-34H,11-12H2,(H,30,35)(H,31,32)/t17-,18-,19-,22+,23+/m1/s1.
What are the key properties of N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide?
N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 176953128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).