(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide

C17H16ClF3N6O — CID 71253205

IUPAC(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide
SMILESC[C@H](NCCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H16ClF3N6O/c1-9(23-3-2-17(19,20)21)16(28)27-14-8-22-7-13(26-14)12-6-25-15-11(12)4-10(18)5-24-15/h4-9,23H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t9-/m0/s1
InChIKeyVDDYXJABHPNEMG-VIFPVBQESA-N
MW412.80 g/mol
LogP3.54
Rot. Bonds6

About (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide

(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide (PubChem CID 71253205) has the molecular formula C17H16ClF3N6O and a molecular weight of 412.80 g/mol. Its IUPAC name is (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide
PubChem CID71253205
Molecular FormulaC17H16ClF3N6O
Molecular Weight412.80 g/mol
Exact Mass412.10
IUPAC Name(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide
SMILESC[C@H](NCCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C17H16ClF3N6O/c1-9(23-3-2-17(19,20)21)16(28)27-14-8-22-7-13(26-14)12-6-25-15-11(12)4-10(18)5-24-15/h4-9,23H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t9-/m0/s1
InChIKeyVDDYXJABHPNEMG-VIFPVBQESA-N
XLogP3.54
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide?
The IUPAC name of (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide (CID 71253205) is (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide.
What is the SMILES notation for (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide?
The canonical SMILES for (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide is C[C@H](NCCC(F)(F)F)C(=O)Nc1cncc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide?
The InChIKey is VDDYXJABHPNEMG-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16ClF3N6O/c1-9(23-3-2-17(19,20)21)16(28)27-14-8-22-7-13(26-14)12-6-25-15-11(12)4-10(18)5-24-15/h4-9,23H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t9-/m0/s1.
What are the key properties of (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide?
(2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide has a molecular weight of 412.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-2-(3,3,3-trifluoropropylamino)propanamide is sourced from PubChem (CID 71253205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).