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

C22H26F3N7O4 — CID 176953460

IUPACN-[[(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
SMILESCC(C)Cc1c[nH]c2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)ncc12
InChIInChI=1S/C22H26F3N7O4/c1-10(2)3-11-4-27-19-12(11)5-28-20(32-19)21(35)29-6-14-18(34)17(33)13(9-36-14)30-16-8-26-7-15(31-16)22(23,24)25/h4-5,7-8,10,13-14,17-18,33-34H,3,6,9H2,1-2H3,(H,29,35)(H,30,31)(H,27,28,32)/t13-,14+,17+,18-/m0/s1
InChIKeyOZADFZAAMBVPSQ-JFTQMJAMSA-N
MW509.49 g/mol
LogP1.30
Rot. Bonds7

About 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

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 (PubChem CID 176953460) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 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]-5-(2-methylpropyl)-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]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID176953460
Molecular FormulaC22H26F3N7O4
Molecular Weight509.49 g/mol
Exact Mass509.20
IUPAC NameN-[[(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
SMILESCC(C)Cc1c[nH]c2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)ncc12
InChIInChI=1S/C22H26F3N7O4/c1-10(2)3-11-4-27-19-12(11)5-28-20(32-19)21(35)29-6-14-18(34)17(33)13(9-36-14)30-16-8-26-7-15(31-16)22(23,24)25/h4-5,7-8,10,13-14,17-18,33-34H,3,6,9H2,1-2H3,(H,29,35)(H,30,31)(H,27,28,32)/t13-,14+,17+,18-/m0/s1
InChIKeyOZADFZAAMBVPSQ-JFTQMJAMSA-N
XLogP1.30
TPSA158.17 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 51.30
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]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

US11001586, Example 62
CID 146402937
4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
CID 139398051
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-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carboxamide
CID 171557296
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-[[(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
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)pyrimidine-2-carboxamide
CID 177015495
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carboxamide
CID 177015798
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone
CID 146402940

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]-5-(2-methylpropyl)-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]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 176953460) is 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.
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]-5-(2-methylpropyl)-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]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is CC(C)Cc1c[nH]c2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)ncc12.
What is the InChIKey of 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?
The InChIKey is OZADFZAAMBVPSQ-JFTQMJAMSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c1-10(2)3-11-4-27-19-12(11)5-28-20(32-19)21(35)29-6-14-18(34)17(33)13(9-36-14)30-16-8-26-7-15(31-16)22(23,24)25/h4-5,7-8,10,13-14,17-18,33-34H,3,6,9H2,1-2H3,(H,29,35)(H,30,31)(H,27,28,32)/t13-,14+,17+,18-/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]-5-(2-methylpropyl)-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]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 1.30, 7 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]-5-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 176953460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).