(2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C24H28ClN5O2 — CID 156750671

IUPAC(2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES[2H]C([2H])([2H])n1cc(Cl)c2cc(CNC(=O)[C@H](C)NC(=O)[C@H]3C[C@H](Cc4ccccc4)CN3)cnc21
InChIInChI=1S/C24H28ClN5O2/c1-15(23(31)28-13-18-9-19-20(25)14-30(2)22(19)27-12-18)29-24(32)21-10-17(11-26-21)8-16-6-4-3-5-7-16/h3-7,9,12,14-15,17,21,26H,8,10-11,13H2,1-2H3,(H,28,31)(H,29,32)/t15-,17-,21+/m0/s1/i2D3
InChIKeyROPIKSRSEMFYDW-QEURUPOWSA-N
MW456.99 g/mol
LogP2.57
Rot. Bonds8

About (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 156750671) has the molecular formula C24H28ClN5O2 and a molecular weight of 456.99 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID156750671
Molecular FormulaC24H28ClN5O2
Molecular Weight456.99 g/mol
Exact Mass456.21
IUPAC Name(2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILES[2H]C([2H])([2H])n1cc(Cl)c2cc(CNC(=O)[C@H](C)NC(=O)[C@H]3C[C@H](Cc4ccccc4)CN3)cnc21
InChIInChI=1S/C24H28ClN5O2/c1-15(23(31)28-13-18-9-19-20(25)14-30(2)22(19)27-12-18)29-24(32)21-10-17(11-26-21)8-16-6-4-3-5-7-16/h3-7,9,12,14-15,17,21,26H,8,10-11,13H2,1-2H3,(H,28,31)(H,29,32)/t15-,17-,21+/m0/s1/i2D3
InChIKeyROPIKSRSEMFYDW-QEURUPOWSA-N
XLogP2.57
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(5-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 156653731
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[[3-(3-chloropropylcarbamoyl)phenyl]methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175784770
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(4-methylnaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
CID 149338240
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175784808
(2S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-benzylpiperidine-2-carboxamide
CID 166752536
(2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157288413
(2S)-5-amino-2-[[(2R,4S)-4-benzylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 153287183
trans-(1R,3R)-N-[(2S)-5-(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-oxopentan-2-yl]-3-[(2-methyl-4-pyridinyl)methyl]cyclopentane-1-carboxamide
CID 158677322
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 148922881
(2R,4R)-N-[(2S)-1-[(3-amino-1H-indazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175888455
(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888221
2-[[1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119182498

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 156750671) is (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is [2H]C([2H])([2H])n1cc(Cl)c2cc(CNC(=O)[C@H](C)NC(=O)[C@H]3C[C@H](Cc4ccccc4)CN3)cnc21.
What is the InChIKey of (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ROPIKSRSEMFYDW-QEURUPOWSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-15(23(31)28-13-18-9-19-20(25)14-30(2)22(19)27-12-18)29-24(32)21-10-17(11-26-21)8-16-6-4-3-5-7-16/h3-7,9,12,14-15,17,21,26H,8,10-11,13H2,1-2H3,(H,28,31)(H,29,32)/t15-,17-,21+/m0/s1/i2D3.
What are the key properties of (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 456.99 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-N-[(2S)-1-[[3-chloro-1-(trideuteriomethyl)pyrrolo[2,3-b]pyridin-5-yl]methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156750671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).