6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide

C17H17BrFN5O — CID 130470742

IUPAC6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide
SMILESCc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)cnc2cc(F)c(Br)cc12
InChIInChI=1S/C17H17BrFN5O/c1-8-7-24(3)23-15(8)9(2)22-16-10-4-12(18)13(19)5-14(10)21-6-11(16)17(20)25/h4-7,9H,1-3H3,(H2,20,25)(H,21,22)/t9-/m0/s1
InChIKeyYNIKTYIGVCJVHM-VIFPVBQESA-N
MW406.26 g/mol
LogP3.45
Rot. Bonds4

About 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide

6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide (PubChem CID 130470742) has the molecular formula C17H17BrFN5O and a molecular weight of 406.26 g/mol. Its IUPAC name is 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide.

Molecular Properties

Compound Name6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide
PubChem CID130470742
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide
SMILESCc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)cnc2cc(F)c(Br)cc12
InChIInChI=1S/C17H17BrFN5O/c1-8-7-24(3)23-15(8)9(2)22-16-10-4-12(18)13(19)5-14(10)21-6-11(16)17(20)25/h4-7,9H,1-3H3,(H2,20,25)(H,21,22)/t9-/m0/s1
InChIKeyYNIKTYIGVCJVHM-VIFPVBQESA-N
XLogP3.45
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide with MolForge

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Related Compounds

4-[[(1R)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-6-[6-(hydroxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470728
6-bromo-7-fluoro-4-[[(3S)-oxan-3-yl]amino]quinoline-3-carboxamide
CID 118502893
7-fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-[1-(1-methylpyrazol-3-yl)ethylamino]quinoline-3-carboxamide
CID 130470512
4-bromo-5-fluoro-2-methylbenzamide
CID 121366312
6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
CID 68905534
7-chloro-6-methoxy-4-(1-pyridin-2-ylethylamino)quinoline-3-carboxamide
CID 155897183
7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-4-[1-(1H-pyrazol-5-yl)ethylamino]quinoline-3-carboxamide
CID 130470668
6-bromo-7-fluoro-4-[[(1S,3R)-3-hydroxycyclopentyl]amino]quinoline-3-carboxylic acid
CID 118523363
6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid
CID 130421172
7-fluoro-4-[1-(4-fluoro-2-methyl-1,5-dihydropyrazol-5-yl)ethylamino]-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 130470750
7-iodo-6-methoxy-4-(1-pyridin-2-ylethylamino)quinoline-3-carboxamide
CID 171147857
cyclopentanol;ethyl 4-amino-6-bromo-7-fluoroquinoline-3-carboxylate
CID 144956365

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide?
The IUPAC name of 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide (CID 130470742) is 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide.
What is the SMILES notation for 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide?
The canonical SMILES for 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide is Cc1cn(C)nc1[C@H](C)Nc1c(C(N)=O)cnc2cc(F)c(Br)cc12.
What is the InChIKey of 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide?
The InChIKey is YNIKTYIGVCJVHM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17BrFN5O/c1-8-7-24(3)23-15(8)9(2)22-16-10-4-12(18)13(19)5-14(10)21-6-11(16)17(20)25/h4-7,9H,1-3H3,(H2,20,25)(H,21,22)/t9-/m0/s1.
What are the key properties of 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide?
6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide has a molecular weight of 406.26 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoroquinoline-3-carboxamide is sourced from PubChem (CID 130470742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).