(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

C22H26FN5O2 — CID 67195003

IUPAC(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCC(C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1cnc2[nH]ccc2c1)N(C)C
InChIInChI=1S/C22H26FN5O2/c1-14(28(2)3)21(29)27-19(11-15-5-4-6-18(23)10-15)22(30)26-13-16-9-17-7-8-24-20(17)25-12-16/h4-10,12,14,19H,11,13H2,1-3H3,(H,24,25)(H,26,30)(H,27,29)/t14?,19-/m0/s1
InChIKeyMGYZTUJXUORNOK-PKDNWHCCSA-N
MW411.48 g/mol
LogP2.00
Rot. Bonds8

About (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide

(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (PubChem CID 67195003) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
PubChem CID67195003
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide
SMILESCC(C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1cnc2[nH]ccc2c1)N(C)C
InChIInChI=1S/C22H26FN5O2/c1-14(28(2)3)21(29)27-19(11-15-5-4-6-18(23)10-15)22(30)26-13-16-9-17-7-8-24-20(17)25-12-16/h4-10,12,14,19H,11,13H2,1-3H3,(H,24,25)(H,26,30)(H,27,29)/t14?,19-/m0/s1
InChIKeyMGYZTUJXUORNOK-PKDNWHCCSA-N
XLogP2.00
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide (CID 67195003) is (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is CC(C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NCc1cnc2[nH]ccc2c1)N(C)C.
What is the InChIKey of (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
The InChIKey is MGYZTUJXUORNOK-PKDNWHCCSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14(28(2)3)21(29)27-19(11-15-5-4-6-18(23)10-15)22(30)26-13-16-9-17-7-8-24-20(17)25-12-16/h4-10,12,14,19H,11,13H2,1-3H3,(H,24,25)(H,26,30)(H,27,29)/t14?,19-/m0/s1.
What are the key properties of (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide?
(2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide has a molecular weight of 411.48 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(dimethylamino)propanoylamino]-3-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)propanamide is sourced from PubChem (CID 67195003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).