6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C32H34Cl2FN9S — CID 149081809

IUPAC6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1scnc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)C1=CN(C2CCN(C(C)(C)C)CC2)NN1
InChIInChI=1S/C32H34Cl2FN9S/c1-18-28(38-17-45-18)31(27-16-44(42-41-27)22-7-9-43(10-8-22)32(2,3)4)40-21-11-23-29(39-20-5-6-26(35)24(33)12-20)19(14-36)15-37-30(23)25(34)13-21/h5-6,11-13,15-17,22,31,40-42H,7-10H2,1-4H3,(H,37,39)/t31-/m1/s1
InChIKeyQQMANUWNRMOJFS-WJOKGBTCSA-N
MW666.66 g/mol
LogP7.64
Rot. Bonds7

About 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 149081809) has the molecular formula C32H34Cl2FN9S and a molecular weight of 666.66 g/mol. Its IUPAC name is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID149081809
Molecular FormulaC32H34Cl2FN9S
Molecular Weight666.66 g/mol
Exact Mass665.20
IUPAC Name6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCc1scnc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)C1=CN(C2CCN(C(C)(C)C)CC2)NN1
InChIInChI=1S/C32H34Cl2FN9S/c1-18-28(38-17-45-18)31(27-16-44(42-41-27)22-7-9-43(10-8-22)32(2,3)4)40-21-11-23-29(39-20-5-6-26(35)24(33)12-20)19(14-36)15-37-30(23)25(34)13-21/h5-6,11-13,15-17,22,31,40-42H,7-10H2,1-4H3,(H,37,39)/t31-/m1/s1
InChIKeyQQMANUWNRMOJFS-WJOKGBTCSA-N
XLogP7.64
TPSA104.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 149081809) is 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cc1scnc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)C1=CN(C2CCN(C(C)(C)C)CC2)NN1.
What is the InChIKey of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is QQMANUWNRMOJFS-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H34Cl2FN9S/c1-18-28(38-17-45-18)31(27-16-44(42-41-27)22-7-9-43(10-8-22)32(2,3)4)40-21-11-23-29(39-20-5-6-26(35)24(33)12-20)19(14-36)15-37-30(23)25(34)13-21/h5-6,11-13,15-17,22,31,40-42H,7-10H2,1-4H3,(H,37,39)/t31-/m1/s1.
What are the key properties of 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 666.66 g/mol, XLogP of 7.64, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(5-methyl-1,3-thiazol-4-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 149081809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).