(2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide

C25H26F3N7O — CID 123599882

IUPAC(2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide
SMILESC[C@H](C(N)=O)N(CC(F)(F)F)c1cncc(-c2c[nH]c3ncc(-c4ccccc4CN(C)C)cc23)n1
InChIInChI=1S/C25H26F3N7O/c1-15(23(29)36)35(14-25(26,27)28)22-12-30-11-21(33-22)20-10-32-24-19(20)8-17(9-31-24)18-7-5-4-6-16(18)13-34(2)3/h4-12,15H,13-14H2,1-3H3,(H2,29,36)(H,31,32)/t15-/m1/s1
InChIKeyNNWYYYQWOVHPON-OAHLLOKOSA-N
MW497.53 g/mol
LogP3.99
Rot. Bonds8

About (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide

(2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide (PubChem CID 123599882) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide
PubChem CID123599882
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name(2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide
SMILESC[C@H](C(N)=O)N(CC(F)(F)F)c1cncc(-c2c[nH]c3ncc(-c4ccccc4CN(C)C)cc23)n1
InChIInChI=1S/C25H26F3N7O/c1-15(23(29)36)35(14-25(26,27)28)22-12-30-11-21(33-22)20-10-32-24-19(20)8-17(9-31-24)18-7-5-4-6-16(18)13-34(2)3/h4-12,15H,13-14H2,1-3H3,(H2,29,36)(H,31,32)/t15-/m1/s1
InChIKeyNNWYYYQWOVHPON-OAHLLOKOSA-N
XLogP3.99
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide with MolForge

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Related Compounds

(2R)-2-[[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]propanamide
CID 71549389
(2R)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide
CID 71548988
(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
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
(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 71253229
(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide
CID 71253205
(2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide
CID 71548987
N,N-dimethyl-5-[3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxamide
CID 25166911
(2R)-6,6,6-trifluoro-2-[[6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]hexan-3-one
CID 158903791
3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495384
N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
CID 88967745
5-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-hydroxybenzamide
CID 44554851

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide?
The IUPAC name of (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide (CID 123599882) is (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide.
What is the SMILES notation for (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide?
The canonical SMILES for (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide is C[C@H](C(N)=O)N(CC(F)(F)F)c1cncc(-c2c[nH]c3ncc(-c4ccccc4CN(C)C)cc23)n1.
What is the InChIKey of (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide?
The InChIKey is NNWYYYQWOVHPON-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-15(23(29)36)35(14-25(26,27)28)22-12-30-11-21(33-22)20-10-32-24-19(20)8-17(9-31-24)18-7-5-4-6-16(18)13-34(2)3/h4-12,15H,13-14H2,1-3H3,(H2,29,36)(H,31,32)/t15-/m1/s1.
What are the key properties of (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide?
(2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide has a molecular weight of 497.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[5-[2-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-(2,2,2-trifluoroethyl)amino]propanamide is sourced from PubChem (CID 123599882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).