N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

C18H18F3N7O4 — CID 171557719

IUPACN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C18H18F3N7O4/c19-18(20,21)11-5-22-6-12(27-11)26-9-7-32-10(14(30)13(9)29)4-25-17(31)16-24-3-8-1-2-23-15(8)28-16/h1-3,5-6,9-10,13-14,29-30H,4,7H2,(H,25,31)(H,26,27)(H,23,24,28)/t9-,10+,13+,14-/m0/s1
InChIKeyUKHQSVUUTHOJLX-PJQZNRQZSA-N
MW453.38 g/mol
LogP0.10
Rot. Bonds5

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 171557719) has the molecular formula C18H18F3N7O4 and a molecular weight of 453.38 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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID171557719
Molecular FormulaC18H18F3N7O4
Molecular Weight453.38 g/mol
Exact Mass453.14
IUPAC NameN-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc2cc[nH]c2n1
InChIInChI=1S/C18H18F3N7O4/c19-18(20,21)11-5-22-6-12(27-11)26-9-7-32-10(14(30)13(9)29)4-25-17(31)16-24-3-8-1-2-23-15(8)28-16/h1-3,5-6,9-10,13-14,29-30H,4,7H2,(H,25,31)(H,26,27)(H,23,24,28)/t9-,10+,13+,14-/m0/s1
InChIKeyUKHQSVUUTHOJLX-PJQZNRQZSA-N
XLogP0.10
TPSA158.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide with MolForge

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide
CID 171556801
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
CID 171557062
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557069
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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 171557347
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557710
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]-5H-pyrrolo[2,3-b]pyrazine-3-carboxamide
CID 171557856
N-[(3,4-dihydroxyoxan-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171558339
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 176953460
tert-butyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 176321799
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(methylamino)acetamide
CID 176321803
ethane;N-[(2S,5R)-5-hydroxy-2-methyloxan-3-yl]-2-(methylamino)acetamide;7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 176998936
N-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)oxan-3-yl]-2-(dimethylamino)acetamide
CID 176999019

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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 171557719) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncc2cc[nH]c2n1.
What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is UKHQSVUUTHOJLX-PJQZNRQZSA-N. The full InChI is InChI=1S/C18H18F3N7O4/c19-18(20,21)11-5-22-6-12(27-11)26-9-7-32-10(14(30)13(9)29)4-25-17(31)16-24-3-8-1-2-23-15(8)28-16/h1-3,5-6,9-10,13-14,29-30H,4,7H2,(H,25,31)(H,26,27)(H,23,24,28)/t9-,10+,13+,14-/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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 0.10, 5 rotatable bonds, 5 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]-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 171557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).