8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C32H30Cl2FN9O — CID 134212148

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C5COC5)CC4)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C32H30Cl2FN9O/c33-26-11-21(3-4-28(26)35)39-30-20(13-36)15-38-32-25(30)10-22(12-27(32)34)40-31(19-2-1-7-37-14-19)29-16-44(42-41-29)23-5-8-43(9-6-23)24-17-45-18-24/h1-4,7,10-12,14-16,23-24,31,40-42H,5-6,8-9,17-18H2,(H,38,39)/t31-/m0/s1
InChIKeyKLVMPCUMNMQJKW-HKBQPEDESA-N
MW646.56 g/mol
LogP5.87
Rot. Bonds8

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212148) has the molecular formula C32H30Cl2FN9O and a molecular weight of 646.56 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
PubChem CID134212148
Molecular FormulaC32H30Cl2FN9O
Molecular Weight646.56 g/mol
Exact Mass645.19
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C5COC5)CC4)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C32H30Cl2FN9O/c33-26-11-21(3-4-28(26)35)39-30-20(13-36)15-38-32-25(30)10-22(12-27(32)34)40-31(19-2-1-7-37-14-19)29-16-44(42-41-29)23-5-8-43(9-6-23)24-17-45-18-24/h1-4,7,10-12,14-16,23-24,31,40-42H,5-6,8-9,17-18H2,(H,38,39)/t31-/m0/s1
InChIKeyKLVMPCUMNMQJKW-HKBQPEDESA-N
XLogP5.87
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212148) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C5COC5)CC4)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
The InChIKey is KLVMPCUMNMQJKW-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30Cl2FN9O/c33-26-11-21(3-4-28(26)35)39-30-20(13-36)15-38-32-25(30)10-22(12-27(32)34)40-31(19-2-1-7-37-14-19)29-16-44(42-41-29)23-5-8-43(9-6-23)24-17-45-18-24/h1-4,7,10-12,14-16,23-24,31,40-42H,5-6,8-9,17-18H2,(H,38,39)/t31-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 646.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-[1-(oxetan-3-yl)piperidin-4-yl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).