dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine

C55H68Cl2F2N10O6 — CID 159722521

IUPACdichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine
SMILESC1CCNC1.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.COc1nc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.ClCCl
InChIInChI=1S/C28H32FN5O4.C22H25FN4O2.C4H9N.CH2Cl2/c1-17-15-34(18(2)14-33(17)16-19-6-8-20(29)9-7-19)27(36)22-12-21-23(13-30-25(21)31-26(22)38-3)24(35)28(37)32-10-4-5-11-32;1-14-12-27(15(2)11-26(14)13-16-4-6-18(23)7-5-16)22(28)19-10-17-8-9-24-20(17)25-21(19)29-3;1-2-4-5-3-1;2-1-3/h6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3,(H,30,31);4-10,14-15H,11-13H2,1-3H3,(H,24,25);5H,1-4H2;1H2/t17-,18+;14-,15+;;/m00../s1
InChIKeyNAFHZVGZOKWJEA-JJUUOPLKSA-N
MW1074.11 g/mol
LogP8.49
Rot. Bonds10

About dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine

dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine (PubChem CID 159722521) has the molecular formula C55H68Cl2F2N10O6 and a molecular weight of 1074.11 g/mol. Its IUPAC name is dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine.

Molecular Properties

Compound Namedichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine
PubChem CID159722521
Molecular FormulaC55H68Cl2F2N10O6
Molecular Weight1074.11 g/mol
Exact Mass1072.47
IUPAC Namedichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine
SMILESC1CCNC1.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.COc1nc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.ClCCl
InChIInChI=1S/C28H32FN5O4.C22H25FN4O2.C4H9N.CH2Cl2/c1-17-15-34(18(2)14-33(17)16-19-6-8-20(29)9-7-19)27(36)22-12-21-23(13-30-25(21)31-26(22)38-3)24(35)28(37)32-10-4-5-11-32;1-14-12-27(15(2)11-26(14)13-16-4-6-18(23)7-5-16)22(28)19-10-17-8-9-24-20(17)25-21(19)29-3;1-2-4-5-3-1;2-1-3/h6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3,(H,30,31);4-10,14-15H,11-13H2,1-3H3,(H,24,25);5H,1-4H2;1H2/t17-,18+;14-,15+;;/m00../s1
InChIKeyNAFHZVGZOKWJEA-JJUUOPLKSA-N
XLogP8.49
TPSA172.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.11
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?
The IUPAC name of dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine (CID 159722521) is dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine.
What is the SMILES notation for dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?
The canonical SMILES for dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine is C1CCNC1.COc1nc2[nH]cc(C(=O)C(=O)N3CCCC3)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.COc1nc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.ClCCl.
What is the InChIKey of dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?
The InChIKey is NAFHZVGZOKWJEA-JJUUOPLKSA-N. The full InChI is InChI=1S/C28H32FN5O4.C22H25FN4O2.C4H9N.CH2Cl2/c1-17-15-34(18(2)14-33(17)16-19-6-8-20(29)9-7-19)27(36)22-12-21-23(13-30-25(21)31-26(22)38-3)24(35)28(37)32-10-4-5-11-32;1-14-12-27(15(2)11-26(14)13-16-4-6-18(23)7-5-16)22(28)19-10-17-8-9-24-20(17)25-21(19)29-3;1-2-4-5-3-1;2-1-3/h6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3,(H,30,31);4-10,14-15H,11-13H2,1-3H3,(H,24,25);5H,1-4H2;1H2/t17-,18+;14-,15+;;/m00../s1.
What are the key properties of dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine?
dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine has a molecular weight of 1074.11 g/mol, XLogP of 8.49, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(6-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;pyrrolidine is sourced from PubChem (CID 159722521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).