(3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C37H44ClFN6O — CID 59429394

IUPAC(3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCCN(CC)CCN(CCN(CC)CC)C(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C37H44ClFN6O/c1-5-42(6-2)19-21-44(22-20-43(7-3)8-4)37(46)28-13-17-32-27(23-28)12-18-33-35(32)41-45(31-16-11-29(25-40)34(38)24-31)36(33)26-9-14-30(39)15-10-26/h9-11,13-17,23-24,33,36H,5-8,12,18-22H2,1-4H3/t33-,36-/m0/s1
InChIKeyJDIKKTMVNMTPLZ-JUKUECOXSA-N
MW643.25 g/mol
LogP7.00
Rot. Bonds13

About (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

(3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 59429394) has the molecular formula C37H44ClFN6O and a molecular weight of 643.25 g/mol. Its IUPAC name is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

Compound Name(3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
PubChem CID59429394
Molecular FormulaC37H44ClFN6O
Molecular Weight643.25 g/mol
Exact Mass642.32
IUPAC Name(3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCCN(CC)CCN(CCN(CC)CC)C(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C37H44ClFN6O/c1-5-42(6-2)19-21-44(22-20-43(7-3)8-4)37(46)28-13-17-32-27(23-28)12-18-33-35(32)41-45(31-16-11-29(25-40)34(38)24-31)36(33)26-9-14-30(39)15-10-26/h9-11,13-17,23-24,33,36H,5-8,12,18-22H2,1-4H3/t33-,36-/m0/s1
InChIKeyJDIKKTMVNMTPLZ-JUKUECOXSA-N
XLogP7.00
TPSA66.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 59429394) is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.
What is the SMILES notation for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The canonical SMILES for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is CCN(CC)CCN(CCN(CC)CC)C(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The InChIKey is JDIKKTMVNMTPLZ-JUKUECOXSA-N. The full InChI is InChI=1S/C37H44ClFN6O/c1-5-42(6-2)19-21-44(22-20-43(7-3)8-4)37(46)28-13-17-32-27(23-28)12-18-33-35(32)41-45(31-16-11-29(25-40)34(38)24-31)36(33)26-9-14-30(39)15-10-26/h9-11,13-17,23-24,33,36H,5-8,12,18-22H2,1-4H3/t33-,36-/m0/s1.
What are the key properties of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
(3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 643.25 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-N,N-bis[2-(diethylamino)ethyl]-3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 59429394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).