(3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

C26H26ClFN4OS — CID 67013934

IUPAC(3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2cc3cnccc3[nH]2)CCN1Cc1ccc(F)c(-c2ccc(Cl)s2)c1
InChIInChI=1S/C26H26ClFN4OS/c1-2-3-23-26(33)32(16-19-13-18-14-29-9-8-22(18)30-19)11-10-31(23)15-17-4-5-21(28)20(12-17)24-6-7-25(27)34-24/h4-9,12-14,23,30H,2-3,10-11,15-16H2,1H3/t23-/m0/s1
InChIKeyRZGFTDVSSQPDRV-QHCPKHFHSA-N
MW497.04 g/mol
LogP6.10
Rot. Bonds7

About (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one

(3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (PubChem CID 67013934) has the molecular formula C26H26ClFN4OS and a molecular weight of 497.04 g/mol. Its IUPAC name is (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
PubChem CID67013934
Molecular FormulaC26H26ClFN4OS
Molecular Weight497.04 g/mol
Exact Mass496.15
IUPAC Name(3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2cc3cnccc3[nH]2)CCN1Cc1ccc(F)c(-c2ccc(Cl)s2)c1
InChIInChI=1S/C26H26ClFN4OS/c1-2-3-23-26(33)32(16-19-13-18-14-29-9-8-22(18)30-19)11-10-31(23)15-17-4-5-21(28)20(12-17)24-6-7-25(27)34-24/h4-9,12-14,23,30H,2-3,10-11,15-16H2,1H3/t23-/m0/s1
InChIKeyRZGFTDVSSQPDRV-QHCPKHFHSA-N
XLogP6.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The IUPAC name of (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one (CID 67013934) is (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is CCC[C@H]1C(=O)N(Cc2cc3cnccc3[nH]2)CCN1Cc1ccc(F)c(-c2ccc(Cl)s2)c1.
What is the InChIKey of (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
The InChIKey is RZGFTDVSSQPDRV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClFN4OS/c1-2-3-23-26(33)32(16-19-13-18-14-29-9-8-22(18)30-19)11-10-31(23)15-17-4-5-21(28)20(12-17)24-6-7-25(27)34-24/h4-9,12-14,23,30H,2-3,10-11,15-16H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one?
(3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one has a molecular weight of 497.04 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[3-(5-chlorothiophen-2-yl)-4-fluorophenyl]methyl]-3-propyl-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 67013934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).