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

C32H35Cl2FN10 — CID 134212138

IUPAC6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCn1nccc1[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/C32H35Cl2FN10/c1-32(2,3)44-11-8-22(9-12-44)45-18-27(41-42-45)31(28-7-10-38-43(28)4)40-21-13-23-29(39-20-5-6-26(35)24(33)14-20)19(16-36)17-37-30(23)25(34)15-21/h5-7,10,13-15,17-18,22,31,40-42H,8-9,11-12H2,1-4H3,(H,37,39)/t31-/m1/s1
InChIKeyAXAPZSTWQWPFHC-WJOKGBTCSA-N
MW649.61 g/mol
LogP6.61
Rot. Bonds7

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

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212138) has the molecular formula C32H35Cl2FN10 and a molecular weight of 649.61 g/mol. Its IUPAC name is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
PubChem CID134212138
Molecular FormulaC32H35Cl2FN10
Molecular Weight649.61 g/mol
Exact Mass648.24
IUPAC Name6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
SMILESCn1nccc1[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/C32H35Cl2FN10/c1-32(2,3)44-11-8-22(9-12-44)45-18-27(41-42-45)31(28-7-10-38-43(28)4)40-21-13-23-29(39-20-5-6-26(35)24(33)14-20)19(16-36)17-37-30(23)25(34)15-21/h5-7,10,13-15,17-18,22,31,40-42H,8-9,11-12H2,1-4H3,(H,37,39)/t31-/m1/s1
InChIKeyAXAPZSTWQWPFHC-WJOKGBTCSA-N
XLogP6.61
TPSA109.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134212138) is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is Cn1nccc1[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-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is AXAPZSTWQWPFHC-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H35Cl2FN10/c1-32(2,3)44-11-8-22(9-12-44)45-18-27(41-42-45)31(28-7-10-38-43(28)4)40-21-13-23-29(39-20-5-6-26(35)24(33)14-20)19(16-36)17-37-30(23)25(34)15-21/h5-7,10,13-15,17-18,22,31,40-42H,8-9,11-12H2,1-4H3,(H,37,39)/t31-/m1/s1.
What are the key properties of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?
6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 649.61 g/mol, XLogP of 6.61, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(2-methylpyrazol-3-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).