5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C25H30ClFN6O2 — CID 56603686

IUPAC5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C)CCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1
InChIInChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1
InChIKeyRDFYSUFNGGYNSK-NRFANRHFSA-N
MW501.01 g/mol
LogP2.40
Rot. Bonds8

About 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 56603686) has the molecular formula C25H30ClFN6O2 and a molecular weight of 501.01 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID56603686
Molecular FormulaC25H30ClFN6O2
Molecular Weight501.01 g/mol
Exact Mass500.21
IUPAC Name5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C)CCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1
InChIInChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1
InChIKeyRDFYSUFNGGYNSK-NRFANRHFSA-N
XLogP2.40
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 56603686) is 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN(C)CCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is RDFYSUFNGGYNSK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 56603686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).