(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

C30H35Cl3FN5O2 — CID 68796417

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCOc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.Cl.Cl
InChIInChI=1S/C30H33ClFN5O2.2ClH/c1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3;;/h4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35);2*1H/t27-;;/m1../s1
InChIKeyHHUYRBRWMNBBMG-KFSCGDPASA-N
MW623.00 g/mol
LogP6.30
Rot. Bonds8

About (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (PubChem CID 68796417) has the molecular formula C30H35Cl3FN5O2 and a molecular weight of 623.00 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
PubChem CID68796417
Molecular FormulaC30H35Cl3FN5O2
Molecular Weight623.00 g/mol
Exact Mass621.18
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
SMILESCOc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.Cl.Cl
InChIInChI=1S/C30H33ClFN5O2.2ClH/c1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3;;/h4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35);2*1H/t27-;;/m1../s1
InChIKeyHHUYRBRWMNBBMG-KFSCGDPASA-N
XLogP6.30
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.00
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride (CID 68796417) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is COc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.Cl.Cl.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
The InChIKey is HHUYRBRWMNBBMG-KFSCGDPASA-N. The full InChI is InChI=1S/C30H33ClFN5O2.2ClH/c1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3;;/h4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35);2*1H/t27-;;/m1../s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride?
(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride has a molecular weight of 623.00 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 68796417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).