N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide

C24H28ClN5O2 — CID 174608257

IUPACN-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide
SMILESCCCC(=O)Nc1c[nH]c2nccc(N3CCN(C(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C24H28ClN5O2/c1-3-4-21(31)28-19-15-27-23-22(19)20(9-10-26-23)29-11-13-30(14-12-29)24(32)16(2)17-5-7-18(25)8-6-17/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)(H,28,31)/t16-/m0/s1
InChIKeyHWMJNRFLILUMDO-INIZCTEOSA-N
MW453.97 g/mol
LogP4.41
Rot. Bonds6

About N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide

N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide (PubChem CID 174608257) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide
PubChem CID174608257
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC NameN-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide
SMILESCCCC(=O)Nc1c[nH]c2nccc(N3CCN(C(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C24H28ClN5O2/c1-3-4-21(31)28-19-15-27-23-22(19)20(9-10-26-23)29-11-13-30(14-12-29)24(32)16(2)17-5-7-18(25)8-6-17/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)(H,28,31)/t16-/m0/s1
InChIKeyHWMJNRFLILUMDO-INIZCTEOSA-N
XLogP4.41
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide?
The IUPAC name of N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide (CID 174608257) is N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide?
The canonical SMILES for N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide is CCCC(=O)Nc1c[nH]c2nccc(N3CCN(C(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide?
The InChIKey is HWMJNRFLILUMDO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-3-4-21(31)28-19-15-27-23-22(19)20(9-10-26-23)29-11-13-30(14-12-29)24(32)16(2)17-5-7-18(25)8-6-17/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,27)(H,28,31)/t16-/m0/s1.
What are the key properties of N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide?
N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide has a molecular weight of 453.97 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide is sourced from PubChem (CID 174608257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).