(2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide

C36H44FN7O3 — CID 59700244

IUPAC(2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C36H44FN7O3/c1-4-42(5-2)13-14-43-15-17-44(18-16-43)36(46)28-19-24(21-30(37)33(28)41-35(45)31-10-8-12-38-31)25-20-27-29(23-40-34(27)39-22-25)26-9-6-7-11-32(26)47-3/h6-7,9,11,19-23,31,38H,4-5,8,10,12-18H2,1-3H3,(H,39,40)(H,41,45)/t31-/m0/s1
InChIKeyZPYULCBQWVTXGT-HKBQPEDESA-N
MW641.79 g/mol
LogP4.83
Rot. Bonds11

About (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 59700244) has the molecular formula C36H44FN7O3 and a molecular weight of 641.79 g/mol. Its IUPAC name is (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID59700244
Molecular FormulaC36H44FN7O3
Molecular Weight641.79 g/mol
Exact Mass641.35
IUPAC Name(2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)[C@@H]2CCCN2)CC1
InChIInChI=1S/C36H44FN7O3/c1-4-42(5-2)13-14-43-15-17-44(18-16-43)36(46)28-19-24(21-30(37)33(28)41-35(45)31-10-8-12-38-31)25-20-27-29(23-40-34(27)39-22-25)26-9-6-7-11-32(26)47-3/h6-7,9,11,19-23,31,38H,4-5,8,10,12-18H2,1-3H3,(H,39,40)(H,41,45)/t31-/m0/s1
InChIKeyZPYULCBQWVTXGT-HKBQPEDESA-N
XLogP4.83
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.79
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 59700244) is (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is CCN(CC)CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2NC(=O)[C@@H]2CCCN2)CC1.
What is the InChIKey of (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZPYULCBQWVTXGT-HKBQPEDESA-N. The full InChI is InChI=1S/C36H44FN7O3/c1-4-42(5-2)13-14-43-15-17-44(18-16-43)36(46)28-19-24(21-30(37)33(28)41-35(45)31-10-8-12-38-31)25-20-27-29(23-40-34(27)39-22-25)26-9-6-7-11-32(26)47-3/h6-7,9,11,19-23,31,38H,4-5,8,10,12-18H2,1-3H3,(H,39,40)(H,41,45)/t31-/m0/s1.
What are the key properties of (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 641.79 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59700244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).