(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide

C22H28N4O — CID 165404856

IUPAC(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
SMILESCc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIInChI=1S/C22H28N4O/c1-13-10-15(26-21(27)19(23)12-22(3,4)5)6-7-16(13)17-8-9-24-20-18(17)11-14(2)25-20/h6-11,19H,12,23H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyODOJVROSIRINJT-LJQANCHMSA-N
MW364.49 g/mol
LogP4.55
Rot. Bonds4

About (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide

(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide (PubChem CID 165404856) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
PubChem CID165404856
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
SMILESCc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIInChI=1S/C22H28N4O/c1-13-10-15(26-21(27)19(23)12-22(3,4)5)6-7-16(13)17-8-9-24-20-18(17)11-14(2)25-20/h6-11,19H,12,23H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyODOJVROSIRINJT-LJQANCHMSA-N
XLogP4.55
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide?
The IUPAC name of (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide (CID 165404856) is (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide.
What is the SMILES notation for (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide?
The canonical SMILES for (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide is Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1.
What is the InChIKey of (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide?
The InChIKey is ODOJVROSIRINJT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O/c1-13-10-15(26-21(27)19(23)12-22(3,4)5)6-7-16(13)17-8-9-24-20-18(17)11-14(2)25-20/h6-11,19H,12,23H2,1-5H3,(H,24,25)(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide?
(2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide has a molecular weight of 364.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4,4-dimethyl-N-[3-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide is sourced from PubChem (CID 165404856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).