2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride

C27H29Cl2FN6O3 — CID 170606181

IUPAC2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)CC3(C)C)nc21.Cl
InChIInChI=1S/C27H28ClFN6O3.ClH/c1-26(2)14-34(17-5-6-18(28)19(29)11-17)21-8-7-20(32-22(21)26)23(36)35-10-9-33(15-27(35,3)4)25-30-12-16(13-31-25)24(37)38;/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,37,38);1H
InChIKeyYIAXVMFVECRZSY-UHFFFAOYSA-N
MW575.47 g/mol
LogP4.95
Rot. Bonds4

About 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride

2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 170606181) has the molecular formula C27H29Cl2FN6O3 and a molecular weight of 575.47 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID170606181
Molecular FormulaC27H29Cl2FN6O3
Molecular Weight575.47 g/mol
Exact Mass574.17
IUPAC Name2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
SMILESCC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)CC3(C)C)nc21.Cl
InChIInChI=1S/C27H28ClFN6O3.ClH/c1-26(2)14-34(17-5-6-18(28)19(29)11-17)21-8-7-20(32-22(21)26)23(36)35-10-9-33(15-27(35,3)4)25-30-12-16(13-31-25)24(37)38;/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,37,38);1H
InChIKeyYIAXVMFVECRZSY-UHFFFAOYSA-N
XLogP4.95
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride (CID 170606181) is 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride is CC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4ncc(C(=O)O)cn4)CC3(C)C)nc21.Cl.
What is the InChIKey of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is YIAXVMFVECRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3.ClH/c1-26(2)14-34(17-5-6-18(28)19(29)11-17)21-8-7-20(32-22(21)26)23(36)35-10-9-33(15-27(35,3)4)25-30-12-16(13-31-25)24(37)38;/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,37,38);1H.
What are the key properties of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride?
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 575.47 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 170606181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).