(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C20H22F3N8O2+ — CID 123911143

IUPAC(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(C(=O)N2CCCC2)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H21F3N8O2/c1-11(18(32)26-9-20(21,22)23)28-15-6-14(19(33)31-4-2-3-5-31)29-17(30-15)13-8-25-16-12(13)7-24-10-27-16/h6-8,10-11H,2-5,9H2,1H3,(H,26,32)(H,24,25,27)(H,28,29,30)/p+1/t11-/m0/s1
InChIKeyYATWAPGFMQCOAF-NSHDSACASA-O
MW463.44 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 123911143) has the molecular formula C20H22F3N8O2+ and a molecular weight of 463.44 g/mol. Its IUPAC name is (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID123911143
Molecular FormulaC20H22F3N8O2+
Molecular Weight463.44 g/mol
Exact Mass463.18
IUPAC Name(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Nc1cc(C(=O)N2CCCC2)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H21F3N8O2/c1-11(18(32)26-9-20(21,22)23)28-15-6-14(19(33)31-4-2-3-5-31)29-17(30-15)13-8-25-16-12(13)7-24-10-27-16/h6-8,10-11H,2-5,9H2,1H3,(H,26,32)(H,24,25,27)(H,28,29,30)/p+1/t11-/m0/s1
InChIKeyYATWAPGFMQCOAF-NSHDSACASA-O
XLogP1.55
TPSA130.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-6-[[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidine-4-carboxamide
CID 123915643
(2S)-2-[[6-(oxolan-3-yloxy)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175600
2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123633229
2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303848
(2R)-2-[[6-[5-[(3-fluoropyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 71252787
(2R)-2-[[6-[5-(5-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 71253178
(2R)-N-(2,2-difluoroethyl)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanamide
CID 59422376
2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 143435843
[6-[[(2R)-butan-2-yl]amino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458122
2-[[3-[5-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2,4-triazin-5-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 123515688
3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 54576472
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 123911143) is (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1cc(C(=O)N2CCCC2)nc(-c2c[nH]c3nc[nH+]cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is YATWAPGFMQCOAF-NSHDSACASA-O. The full InChI is InChI=1S/C20H21F3N8O2/c1-11(18(32)26-9-20(21,22)23)28-15-6-14(19(33)31-4-2-3-5-31)29-17(30-15)13-8-25-16-12(13)7-24-10-27-16/h6-8,10-11H,2-5,9H2,1H3,(H,26,32)(H,24,25,27)(H,28,29,30)/p+1/t11-/m0/s1.
What are the key properties of (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 463.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(pyrrolidine-1-carbonyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 123911143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).