(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C26H26F3N7O2 — CID 54576475

IUPAC(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1cncc(-c2c[nH]c3ncc(-c4cccc(N5CCOCC5)c4)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H26F3N7O2/c1-16(25(37)33-15-26(27,28)29)34-23-14-30-13-22(35-23)21-12-32-24-20(21)10-18(11-31-24)17-3-2-4-19(9-17)36-5-7-38-8-6-36/h2-4,9-14,16H,5-8,15H2,1H3,(H,31,32)(H,33,37)(H,34,35)/t16-/m1/s1
InChIKeyBTKYHMVJPKLZJW-MRXNPFEDSA-N
MW525.54 g/mol
LogP4.00
Rot. Bonds7

About (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 54576475) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID54576475
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1cncc(-c2c[nH]c3ncc(-c4cccc(N5CCOCC5)c4)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H26F3N7O2/c1-16(25(37)33-15-26(27,28)29)34-23-14-30-13-22(35-23)21-12-32-24-20(21)10-18(11-31-24)17-3-2-4-19(9-17)36-5-7-38-8-6-36/h2-4,9-14,16H,5-8,15H2,1H3,(H,31,32)(H,33,37)(H,34,35)/t16-/m1/s1
InChIKeyBTKYHMVJPKLZJW-MRXNPFEDSA-N
XLogP4.00
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 54576475) is (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1cncc(-c2c[nH]c3ncc(-c4cccc(N5CCOCC5)c4)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is BTKYHMVJPKLZJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-16(25(37)33-15-26(27,28)29)34-23-14-30-13-22(35-23)21-12-32-24-20(21)10-18(11-31-24)17-3-2-4-19(9-17)36-5-7-38-8-6-36/h2-4,9-14,16H,5-8,15H2,1H3,(H,31,32)(H,33,37)(H,34,35)/t16-/m1/s1.
What are the key properties of (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 525.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[5-(3-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 54576475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).