8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C27H31ClF2N8O — CID 134212300

IUPAC8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)C2=CN(C3(C(F)F)CC3)NN2)c(C)o1
InChIInChI=1S/C27H31ClF2N8O/c1-14-21(34-15(2)39-14)24(20-12-38(37-36-20)27(6-7-27)25(29)30)35-17-8-18-22(33-13-26(3,4)5)16(10-31)11-32-23(18)19(28)9-17/h8-9,11-12,24-25,35-37H,6-7,13H2,1-5H3,(H,32,33)/t24-/m1/s1
InChIKeyODQCGHQWQOTPLF-XMMPIXPASA-N
MW557.05 g/mol
LogP5.94
Rot. Bonds8

About 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134212300) has the molecular formula C27H31ClF2N8O and a molecular weight of 557.05 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134212300
Molecular FormulaC27H31ClF2N8O
Molecular Weight557.05 g/mol
Exact Mass556.23
IUPAC Name8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)C2=CN(C3(C(F)F)CC3)NN2)c(C)o1
InChIInChI=1S/C27H31ClF2N8O/c1-14-21(34-15(2)39-14)24(20-12-38(37-36-20)27(6-7-27)25(29)30)35-17-8-18-22(33-13-26(3,4)5)16(10-31)11-32-23(18)19(28)9-17/h8-9,11-12,24-25,35-37H,6-7,13H2,1-5H3,(H,32,33)/t24-/m1/s1
InChIKeyODQCGHQWQOTPLF-XMMPIXPASA-N
XLogP5.94
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134212300) is 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1nc([C@H](Nc2cc(Cl)c3ncc(C#N)c(NCC(C)(C)C)c3c2)C2=CN(C3(C(F)F)CC3)NN2)c(C)o1.
What is the InChIKey of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is ODQCGHQWQOTPLF-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31ClF2N8O/c1-14-21(34-15(2)39-14)24(20-12-38(37-36-20)27(6-7-27)25(29)30)35-17-8-18-22(33-13-26(3,4)5)16(10-31)11-32-23(18)19(28)9-17/h8-9,11-12,24-25,35-37H,6-7,13H2,1-5H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 557.05 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).