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

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

5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753643) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name	5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID	59753643
Molecular Formula	C26H27ClFN5O4
Molecular Weight	527.98 g/mol
Exact Mass	527.17
IUPAC Name	5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILES	CC(=O)N(C(C)=O)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1
InChI	InChI=1S/C26H27ClFN5O4/c1-15(34)33(16(2)35)20-7-9-32(10-8-20)26(37)22(11-17-3-5-19(28)6-4-17)31-25(36)21-12-18-13-24(27)29-14-23(18)30-21/h3-6,12-14,20,22,30H,7-11H2,1-2H3,(H,31,36)/t22-/m0/s1
InChIKey	LQZQXBFCKKKUNQ-QFIPXVFZSA-N
XLogP	3.08
TPSA	115.47 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-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-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753643) is 5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-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-(diacetylamino)piperidin-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-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CC(=O)N(C(C)=O)C1CCN(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-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is LQZQXBFCKKKUNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-15(34)33(16(2)35)20-7-9-32(10-8-20)26(37)22(11-17-3-5-19(28)6-4-17)31-25(36)21-12-18-13-24(27)29-14-23(18)30-21/h3-6,12-14,20,22,30H,7-11H2,1-2H3,(H,31,36)/t22-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

5-chloro-N-[(2S)-1-[4-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 3.08, 6 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-(diacetylamino)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).